The title compound, C(11)H(11)SN(3), crystallizes as twins with a twin volume fraction of 0.4232 (13). An order-disorder (OD) interpretation gives a plausible explanation of the crystallization behaviour. The structure is a polytype with a maximum degree of order (MDO). The contact plane is interpreted as being composed of a fragment of the second MDO polytype. The planes of the triazole and phenyl rings are twisted by 36.88 (6)°. Molecules are connected via C-H···N hydrogen bonds, forming layers parallel to (100). The layers can be arranged in geometrically different but energetically virtually equivalent ways, giving rise to polytypism.
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http://dx.doi.org/10.1107/S0108270111043083 | DOI Listing |
Phys Rev Lett
November 2024
Eastern Institute of Technology, Ningbo 315200, China.
Polymorphs commonly exist for various materials, enabling phase engineering for diverse material properties. While the crystal structures of different polymorphs can, in principle, be experimentally characterized, interpreting and understanding complex crystal structures can be very challenging. Using Ga_{2}O_{3} as a prototype, here we show that the crystal structure of γ-Ga_{2}O_{3} has long been misinterpreted from either theory or experiment.
View Article and Find Full Text PDFJ Mol Biol
December 2024
Interuniversity Institute of Bioinformatics in Brussels, ULB-VUB, Brussels, Belgium; Structural Biology Brussels, Vrije Universiteit Brussel, Brussels, Belgium; AI Lab, Vrije Universiteit Brussel, Brussels, Belgium; Chemistry Department, Vrije Universiteit Brussel, Brussels, Belgium; Biomedical Sciences, Vrije Universiteit Brussel, Brussels, Belgium. Electronic address:
The advent of accurate methods to predict the fold of proteins initiated by AlphaFold2 is rapidly changing our understanding of proteins and helping their design. However, these methods are mainly trained on protein structures determined with X-ray diffraction, where the protein is packed in crystals at often cryogenic temperatures. They can therefore only reliably cover well-folded parts of proteins that experience few, if any, conformational changes.
View Article and Find Full Text PDFPhys Chem Chem Phys
July 2024
Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations, F-59000 Lille, France.
Form III of linezolid was prepared by heating the commercial form above 150 °C and subsequently analyzed upon cooling down to -160 °C, by low- and high-frequency Raman spectroscopy, differential scanning calorimetry and powder X-ray diffraction (PXRD). It was observed that form III was preserved down to 0 °C. At lower temperatures a soft mode was clearly detected by low-frequency Raman spectroscopy associated with the detection of additional Raman bands distinctive of additional intermolecular H-bond interactions.
View Article and Find Full Text PDFEntropy (Basel)
June 2023
Department of Physics, Aristotle University of Thessaloniki, 541 24 Thessaloniki, Greece.
A geometrical method for assessing stochastic processes in plasma turbulence is investigated in this study. The thermodynamic length methodology allows using a Riemannian metric on the phase space; thus, distances between thermodynamic states can be computed. It constitutes a geometric methodology to understand stochastic processes involved in, e.
View Article and Find Full Text PDFJ Phys Chem Lett
February 2023
Department of Chemical and Biological Physics, Weizmann Institute of Science, Rehovot76100, Israel.
We combine temperature-dependent low-frequency Raman measurements and first-principles calculations to obtain a mechanistic understanding of the order-disorder phase transition of 2,7-di--butylbenzo[]benzo[4,5]thieno[2,3]thiophene (ditBu-BTBT) and 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-pentacene) semiconducting amphidynamic crystals. We identify the lattice normal modes associated with the phase transition by following the position and width of the Raman peaks with temperature and identifying peaks that exhibit nonlinear dependence toward the phase transition temperature. Our findings are interpreted according to the "hardcore mode" model previously used to describe order-disorder phase transitions in inorganic and hybrid crystals with a Brownian sublattice.
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