9,453 results match your criteria crystal packing

Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation.

Phys Chem Chem Phys 2021 May 14. Epub 2021 May 14.

Theoretical Chemistry Group, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.

Singlet fission (SF), a multiexciton generation process, has been proposed as an alternative to enhance the performance of solar cells. The gas phase dimer model has shown its utility to study this process, but it does not always cover all the physics and the effect of the surrounding atoms has to be included in such cases. In this contribution, we explore the influence of crystal packing on the electronic couplings, and on the so-called exciton descriptors and electron-hole correlation plots. Read More

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Structural and proton conductivity studies of fibrous π-TiO(PO)·2HO: application in chitosan-based composite membranes.

Dalton Trans 2021 May 11. Epub 2021 May 11.

Department of Physical and Analytical Chemistry, University of Oviedo - CINN (CSIC), 33006, Oviedo, Spain.

Although the fibrous polymorphic modification of titanium phosphate, π-Ti2O(PO4)2·2H2O (π-TiP) has been known for decades, its crystal structure has remained unsolved. Herewith, we report the crystal structure of π-TiP at room temperature, as determined from synchrotron radiation powder X-ray diffraction, and corroborated by 31P solid state NMR and accurate density functional theory calculations. In contrast to the previously reported ρ-TiP polymorph, the as-synthesized hydrated phase crystallizes in the monoclinic system (P21/c, a = 5. Read More

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Tuning Organic Microcrystal Morphologies through Crystal Engineering Strategies toward Anisotropic Optical Waveguide.

J Phys Chem Lett 2021 May 10:4585-4592. Epub 2021 May 10.

Engineering Research Center of Organic and Polymer Optoelectronic Materials, Ministry of Education, State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, P. R. China.

The construction of organic optoelectronic materials with desirable size and morphology remains a challenge now. Crystal engineering strategies (polymorphs and cocrystals) provide convenience for tailoring molecular packing and further controlling the growth morphology and photofunctionality of materials. Herein, we prepare polymorphic 2D plate crystals and 3D microhelixes by assembly of a cyanostilbene derivative (2-(3',5'-bis(trifluoromethyl)-biphenyl-4-yl)-3-(4-(pyridin-4-yl)phenyl)acrylonitrile, CF-CN-Py). Read More

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From structure to the dynamic regulation of a molecular switch: A journey over three decades.

J Biol Chem 2021 May 3:100746. Epub 2021 May 3.

Department of Chemistry and Biochemistry, University of California at San Diego, United States; San Diego Supercomputer Center, University of California, San Diego, United States.

It is difficult to imagine where the signaling community would be today without the Protein Data Bank (PDB). This visionary resource, established in the 1970s, has been an essential partner for sharing information between academics and industry for over three decades. We describe here the history of our journey with the protein kinases using cAMP-dependent protein kinase (PKA) as a prototype. Read More

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Crystal structure and Hirshfeld surface analysis of 3-[(1)-(4-{4-[()-(3-hy-droxy-benzyl-idene)amino]-phen-oxy}phenyl-imino)-meth-yl]phenol.

Acta Crystallogr E Crystallogr Commun 2021 Mar 19;77(Pt 3):266-269. Epub 2021 Feb 19.

Department of Chemistry, Faculty of Science, Sana'a University, Sana'a, Yemen.

In the crystal, the mol-ecule of the title compound, CHNO, has crystallographically imposed twofold rotation symmetry. The crystal packing consists of layers parallel to the plane formed by O-H⋯N and C-H⋯O hydrogen bonds. Between the layers, C-H⋯π inter-actions are observed. Read More

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Crystal structure and Hirshfeld surface analysis of ()-3-hy-droxy-2-{[(3a,6,7a)-2-(4-methyl-phenyl-sulfon-yl)-2,3,3a,6,7,7a-hexa-hydro-3a,6-ep-oxy-1-isoindol-6-yl]meth-yl}isoindolin-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 16;77(Pt 3):260-265. Epub 2021 Feb 16.

Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.

The title compound, CHNOS, crystallizes with two independent mol-ecules ( and ) in the asymmetric unit. In the central ring systems of both mol-ecules, the tetra-hydro-furan rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In mol-ecules and , the nine-membered groups attached to the central ring system are essentially planar (r. Read More

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Crystal structure and Hirshfeld surface analysis of 4,5-di-bromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octa-hydro-3a,6-ep-oxy-1-isoindol-1-one.

Acta Crystallogr E Crystallogr Commun 2021 Mar 9;77(Pt 3):237-241. Epub 2021 Feb 9.

University of Dar es Salaam, Dar es Salaam University College of Education, Department of Chemistry, PO Box 2329, Dar es Salaam, Tanzania.

In the title compound, CHBrNO, two bridged tetra-hydro-furan rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap. In the crystal, the mol-ecules are linked into dimers by pairs of C-H⋯O hydrogen bonds, thus generating (18) rings. Read More

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Synthesis, crystal structure and Hirshfeld surface analysis of [bis-(di-phenyl-phosphan-yl)methane-κ]chloridobis-[2-(pyridin-2-yl)phenyl-κ,]iridium(III).

Acta Crystallogr E Crystallogr Commun 2021 Mar 2;77(Pt 3):217-221. Epub 2021 Feb 2.

Division of Physical Science and Center of Excellence for Innovation in Chemistry, Faculty of Science, Prince of Songkla University, Hat-Yai, Songkhla, 90112, Thailand.

The title Ir complex, [Ir(CHN)Cl(CHP)], was synthesized from the substitution reaction between the (ppy)Ir(μ-Cl)Ir(ppy) (ppy = deprotonated 2-phenyl-pyridine, CHN) dimer and 1,1-bis-(di-phenyl-phosphan-yl)methane (dppm, CHP) under an argon gas atmosphere for 20 h. The Ir atom is coordinated by two C,-bidentate ppy anions, a unidentate dppm ligand and a chloride anion in a distorted octa-hedral IrCNPCl arrangement. The N donor atoms of the ppy ligands are mutually while the C atoms are . Read More

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Supramolecular structures of Ni and Cu with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions.

IUCrJ 2021 May 1;8(Pt 3):351-361. Epub 2021 May 1.

University of Tyumen, Volodarskogo Street 6, Tyumen, 625003, Russian Federation.

This work reports on synthesis and extensive experimental and theoretical investigations on photophysical, structural and thermal properties of the Ni and Cu discrete mononuclear homoleptic complexes [Ni()] and [Cu()] fabricated from the Schiff base dyes -HOCH-CH=N--CH (H) and -HOCH-CH=N--CH (H), containing the sterically crowding cyclo-hexyl units. The six-membered metallocycles adopt a clearly defined envelope conformation in [Ni()], while they are much more planar in the structures of [Ni()] and [Cu()]. It has been demonstrated by in-depth bonding analyses based on the ETS-NOCV and Interacting Quantum Atoms energy-decomposition schemes that application of the bulky substituents, containing several C-H groups, has led to the formation of a set of classical and unintuitive intra- and inter-molecular interactions. Read More

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The dynamic interplay between intramolecular and intermolecular interactions in mononuclear manganese(III) SCO complexes.

Dalton Trans 2021 May;50(17):5899-5910

State Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials (IAM), Nanjing University of Posts & Telecommunications, Nanjing 210023, China.

The effect of counter anions on thermally induced manganese(iii)-based SCO within the [Mn(5-F-sal-N-1,5,8,12)]Y family has been investigated. All the complexes are crystallized without any lattice solvents. Crystal packing and intermolecular forces influence the spin-state stabilization and spin-transition profiles. Read More

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The α-D-anomer of 2'-deoxycytidine: crystal structure, nucleoside conformation and Hirshfeld surface analysis.

Acta Crystallogr C Struct Chem 2021 05 9;77(Pt 5):202-208. Epub 2021 Apr 9.

Laboratory of Bioorganic Chemistry and Chemical Biology, Center for Nanotechnology, Heisenbergstrasse 11, 48149 Münster, Germany.

β-2'-Deoxyribonucleosides are the constituents of nucleic acids, whereas their anomeric α-analogues are rarely found in nature. Moreover, not much information is available on the structural and conformational parameters of α-2'-deoxyribonucleosides. This study reports on the single-crystal X-ray structure of α-2'-deoxycytidine, CHNO (1), and the conformational parameters characterizing 1 were determined. Read More

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Maleate salts of bedaquiline.

Acta Crystallogr E Crystallogr Commun 2021 Apr 26;77(Pt 4):433-445. Epub 2021 Mar 26.

Biotechnology Innovation and Regulatory Science Center, Lilly Hall of Life Sciences, 915 State Street, Purdue University, West Lafayette, IN 47906, USA.

Bedaquiline is one of two important new drugs for the treatment of drug-resistant tuberculosis (TB). It is marketed in the US as its fumarate salt, but only a few salts of bedaquiline have been structurally described so far. We present here five crystal structures of bedaquilinium maleate {systematic name: [4-(6-bromo-2-meth-oxy-quinolin-3-yl)-3-hy-droxy-3-(naphthalen-1-yl)-4-phenyl-but-yl]di-methyl-aza-nium 3-carb-oxy-prop-2-enoate}, CHBrNO·CHO, namely, a hemihydrate, a tetra-hydro-furan (THF) solvate, a mixed acetone/hexane solvate, an ethyl acetate solvate, and a solvate-free structure obtained from the acetone/hexane solvate by single-crystal-to-single-crystal desolvation. Read More

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Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl-isoxazol-3-yl)meth-yl]-1-benzimidazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 19;77(Pt 4):396-401. Epub 2021 Mar 19.

KU Leuven, Chemistry Department, Celestijnenlaan 200F box 2404, Leuven, (Heverlee), B-3001, Belgium.

In the title mol-ecule, CHNO, the isoxazole ring is inclined to the benzimidazole ring at a dihedral angle of 69.28 (14)°. In the crystal, N-H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the axis direction. Read More

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Crystal structure and Hirshfeld surface analysis of ()-3-methyl-4-(thio-phen-2-yl-methyl-idene)isoxazol-5(4)-one.

Acta Crystallogr E Crystallogr Commun 2021 Apr 12;77(Pt 4):378-382. Epub 2021 Mar 12.

Laboratoire de Synthèse de Molécules d'Intérêts Biologiques, Département de Chimie, Université Mentouri Constantine, 25000, Algeria.

The title compound, CHNOS crystallizes with two independent mol-ecules ( and ) in the asymmetric unit with = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule and 10. Read More

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Crystal structure of -butyl 4-[4-(4-fluoro-phen-yl)-2-methyl-but-3-yn-2-yl]piperazine-1-carboxyl-ate.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):360-365. Epub 2021 Mar 5.

Graduate School of Pharmaceutical Sciences, Duquesne University, 600 Forbes Ave, Pittsburgh, PA 15282, USA.

The title sterically congested piperazine derivative, CHFNO, was prepared using a modified Bruylants approach. A search of the Cambridge Structural Database identified 51 compounds possessing an butyl piperazine substructure. Of these only 14 were asymmetrically substituted on the piperazine ring and none with a synthetically useful second nitro-gen. Read More

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Crystal structure and Hirshfeld surface analysis of (3,3a,6a)-3-(1,3-diphenyl-1-pyrazol-4-yl)-5-(4-meth-oxy-phen-yl)-2-phenyl-3,3a,4,5,6,6a-hexa-hydro-2-pyrrolo-[3,4-][1,2]oxazole-4,6-dione.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):356-359. Epub 2021 Mar 5.

Faculty of Science, Department of Bio Chemistry, Beni Suef University, Beni Suef, Egypt.

In the title compound, CHNO, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions leads to the formation of layers parallel to the plane. Read More

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Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):346-350. Epub 2021 Mar 5.

Department of Physics, Faculty of Arts and Sciences, Aksaray University, 68100 Aksaray, Turkey.

In the title compound, CHClNO, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15. Read More

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Crystal structures of 4-bromo-2-formyl-1-tosyl-1-pyrrole, ()-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1-pyrrole and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one.

Acta Crystallogr E Crystallogr Commun 2021 Apr 5;77(Pt 4):341-345. Epub 2021 Mar 5.

Chair of Organic Chemistry, School of Chemistry, Trinity Biomedical Science Institute, 152-160 Pearse Street, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland.

The crystal structures of three inter-mediate compounds in the synthesis of 8-bromo-2,3,4,5-tetra-hydro-1,3,3-tri-methyl-dipyrrin are reported; 4-bromo-2-formyl-1-tosyl-1-pyrrole, CHBrNOS, ()-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1-pyrrole, CHBrNOS, and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one, CHBrNOS. The compounds show multitudinous inter-molecular C-H⋯O inter-actions, with bond distances and angle consistent in the series and within expectations, as well as varied packing types. The merits of collecting data beyond the standard resolution usually reported for small mol-ecules are discussed. Read More

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Toughening and thermal characteristics of plasticized polylactide and poly(butylene adipate-co-terephthalate) blend films: Influence of compatibilization.

Int J Biol Macromol 2021 Apr 28;183:346-357. Epub 2021 Apr 28.

Department of Materials Science, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand; Center of Excellence on Petrochemical and Materials Technology, Bangkok 10330, Thailand.

Bio-based polylactide (PLA) derived from fermented corn starch was blended with poly(butylene adipate-co-terephthalate) (PBAT) and triethyl citrate (TEC) plasticizer using a twin screw extruder. PLA-grafted-maleic anhydride (PLA-g-MA) synthesized via reactive maleation and toluene diisocyanate (TDI) were used as compatibilizers for these blends. Improvements in the toughness, phase morphology and thermal behavior of the PLA/PBAT/TEC (PBT) blend films were evaluated in terms of compatibilization effect. Read More

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Solid-state packing dictates the unexpected solubility of aromatic peptides.

Cell Rep Phys Sci 2021 Apr 21;2(4):100391. Epub 2021 Apr 21.

Shmunis School of Biomedicine and Cancer Research, George S. Wise Faculty of Life Sciences, Tel Aviv University, Ramat Aviv 69978, Israel.

The understanding and prediction of the solubility of biomolecules, even of the simplest ones, reflect an open question and unmet need. Short aromatic tripeptides are among the most highly aggregative biomolecules. However, in marked contrast, Ala-Phe-Ala (AFA) was surprisingly found to be non-aggregative and could be solubilized at millimolar concentrations. Read More

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A New Thermophilic Ene-Reductase from the Filamentous Anoxygenic Phototrophic Bacterium .

Microorganisms 2021 Apr 28;9(5). Epub 2021 Apr 28.

Department of Biology, University of Padova, Viale G. Colombo 3, 35131 Padova, Italy.

Aiming at expanding the biocatalytic toolbox of ene-reductase enzymes, we decided to explore photosynthetic extremophile microorganisms as unique reservoir of (new) biocatalytic activities. We selected a new thermophilic ene-reductase homologue in , a peculiar filamentous bacterium. We report here on the functional and structural characterization of this new enzyme, which we called OYE. Read More

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Entropy-Driven Heterogeneous Crystallization of Hard-Sphere Chains under Unidimensional Confinement.

Polymers (Basel) 2021 Apr 21;13(9). Epub 2021 Apr 21.

Institute for Optoelectronic Systems and Microtechnology (ISOM) and Escuela Técnica Superior de Ingenieros Industriales (ETSII), Universidad Politécnica de Madrid (UPM), José Gutierrez Abascal 2, 28006 Madrid, Spain.

We investigate, through Monte Carlo simulations, the heterogeneous crystallization of linear chains of tangent hard spheres under confinement in one dimension. Confinement is realized through flat, impenetrable, and parallel walls. A wide range of systems is studied with respect to their average chain lengths ( = 12 to 100) and packing densities ( = 0. Read More

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Triphenylantimony(V) Catecholates of the Type (3-RS-4,6-DBCat)SbPh-Catechol Thioether Derivatives: Structure, Electrochemical Properties, and Antiradical Activity.

Molecules 2021 Apr 9;26(8). Epub 2021 Apr 9.

G.A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, 49 Tropinina Str., 603137 Nizhny Novgorod, Russia.

A new series of triphenylantimony(V) 3-alkylthio/arylthio-substituted 4,6-di-tert-butylcatecholates of the type (3-RS-4,6-DBCat)SbPh, where R = n-butyl (), n-hexyl (), n-octyl (), cyclopentyl (), cyclohexyl (), benzyl (), phenyl (), and naphthyl-2 (), were synthesized from the corresponding catechol thioethers and PhSbBr in the presence of a base. The crystal structures of , , , and were determined by single-crystal X-ray analysis. The coordination polyhedron of - is better described as a tetragonal pyramid with a different degree of distortion, while that for - was a distorted trigonal bipyramid ( = 0. Read More

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Structure, = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-(-tolyl)furan-2(3)-one.

Molecules 2021 Apr 8;26(8). Epub 2021 Apr 8.

Institute of Chemistry, N.G. Chernyshevsky Saratov National Research State University, Ulitsa Astrakhanskaya 83, 410012 Saratov, Russia.

3-(2-Chlorobenzylidene)-5-(-tolyl)furan-2(3)-one (), CHClO, crystallizes with = 8 and = 2, and the structure at 100 K has orthorhombic (2) symmetry. Each kind of molecule takes part in π-π stacking interactions to form infinite chains parallel to the axis. We believe that the existence of two forms can be explained by the probable rotation around a single C-C bond. Read More

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Counterion Effect and Isostructurality in a Series of Ag(I) Complexes Containing a Flexible, Imidazole Based Dipodal Ligand.

Materials (Basel) 2021 Apr 6;14(7). Epub 2021 Apr 6.

Faculty of Chemistry, Nicolaus Copernicus University in Toruń, Gagarina 7, 87-100 Toruń, Poland.

The crystal structures of a series of Ag(I) complexes with 1,3-bis(imidazol-1-ylmethyl)-5-methylbenzene () and the counterions BF (), PF (), ClO (), and CFSO () were analysed to determine the effect of the latter on their formation. All resulting compounds crystallise in the non-centrosymmetric space group of a monoclinic system and show the formation of cationic, polymeric 1D Ag(I) complexes. SCXRD analyses revealed that compounds - are isostructural, though shows opposite handedness compared to and , resulting in an inversed packing arrangement. Read More

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"Vitruvian" precursor for gas phase deposition: structural insights into iridium β-diketonate volatilities.

Phys Chem Chem Phys 2021 Apr;23(16):9889-9899

Nikolaev Institute of Inorganic Chemistry SB RAS, Novosibirsk, 630090, Russia.

New data on the thermodynamic properties of the melting and sublimation of a series of volatile iridium(i) complexes [Ir(cod)(L)] with cyclooctadiene-1,5 (cod) and β-diketones (L = RC(O)CHC(O)R') have been obtained with differential scanning calorimetry and vapor pressure measurements. Combining experimental, empirical and theoretical methods, ways to estimate difference in heat capacities between gas and crystal phases have been suggested. An effect on the volatility in introducing the simplest alkyl, fluorinated alkyl and aryl terminal groups (R and R') into the chelate ligand has been explained in terms of a detailed crystal packing analysis supported by a quantum chemical calculation of crystal lattice energies. Read More

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Chiral Triphenylacetic Acid Esters: Residual Stereoisomerism and Solid-State Variability of Molecular Architectures.

J Org Chem 2021 May 28;86(9):6433-6448. Epub 2021 Apr 28.

Faculty of Chemistry, Adam Mickiewicz University, Uniwersytetu Poznańskiego 8, 61 614 Poznań, Poland.

We have proven the usability and versatility of chiral triphenylacetic acid esters, compounds of high structural diversity, as chirality-sensing stereodynamic probes and as molecular tectons in crystal engineering. The low energy barrier to stereoisomer interconversion has been exploited to sense the chirality of an alkyl substituent in the esters. The structural information are cascaded from the permanently chiral alcohol (inducer) to the stereodynamic chromophoric probe through cooperative interactions. Read More

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Atomic-level characterization of free volume in the structure of CuZramorphous alloy.

J Phys Condens Matter 2021 Apr 27. Epub 2021 Apr 27.

Institute of Materials Structure Science, KEK, 1-1 Oho, Tsukuba, Ibaraki, 305-0801, JAPAN.

The structure of CuZramorphous alloy was investigated in terms of packing density and free volume by using neutron, X-ray diffraction and reverse Monte Carlo (RMC) modelling. The RMC model was analysed by a method of decomposing the three-dimensional atomic configuration into fundamental polyhedral units (termed as 'holes' referencing the Bernal's works) whose faces are all triangles consisting of chemical bonds. Not only tetrahedral and octahedral holes but also other larger holes were identified. Read More

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Isoreticular Crystallization of Highly Porous Cubic Covalent Organic Cage Compounds.

Angew Chem Int Ed Engl 2021 Apr 27. Epub 2021 Apr 27.

Universitaet Wuerzburg, Institut fuer Organische Chemie, Am Hubland, 97074, Wuerzburg, GERMANY.

Modular frameworks featuring well-defined pore structures in microscale domains establish tailor-made porous materials. For open molecular solids however, maintaining long-range order after desolvation is inherently challenging, since packing is usually governed by only a few supramolecular interactions. Here we report on two series of nanocubes obtained by co-condensation of two different hexahydroxy tribenzotriquinacenes (TBTQs) and benzene-1,4-diboronic acids (BDBAs) with varying linear alkyl chains in 2,5-position. Read More

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Synthesis and electrochemical properties of metal(II)-carboxyethylphenylphosphinates.

Dalton Trans 2021 Apr 23. Epub 2021 Apr 23.

Dpo Química Inorgánica, Cristalografía y Mineralogía, Facultad de Ciencias, Universidad de Málaga, Campus de Teatinos s/n, 29071-Málaga, Spain.

We report herein the synthesis, structural characterization and electrocatalytic properties of three new coordination polymers, resulting from the combination of divalent metal (Ca2+, Cd2+ or Co2+) salts with (2-carboxyethyl)(phenyl)phosphinic acid. In addition to the usual hydrothermal procedure, the Co2+ derivative could also be prepared by microwave-assisted synthesis, in much shorter times. The crystal structures were solved by ab initio calculations, from powder diffraction data. Read More

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