The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science.
See also Forthcoming articles in all IUCr journals.
Synopsis: The relationship between the bond valence s and the thermal expansion rate of chemical bonds (dr/dT) has been closely approximated by using the alternative three-parameter empirical model (dr/dT) = (u + vs)-1/w, where u, v and w are the refinable parameters.
Synopsis: The synthesis and structural study of three new proton transfer compounds containing amino acids are reported. Hydrogen bonding and intermolecular interactions are studied by means of the graph-set theory and the Hirshfeld surface analysis.
Synopsis: Ternary `salt co-crystals' were established by virtue of chemical and geometrical arguments, which give evidence that cocrystallization of multiple active pharmaceutical ingredients (APIs) could improve the solubility and bioavailability of lomefloxacin.
Synopsis: Cubic (NH4)3WO2F5 = (NH4)3[WO2F4]F exhibits a structural phase transition from dynamic to static orientational disorder. Dynamic disorder with the escape of a tungsten atom on the cuboctahedron enables the O and F atoms to be identified on a local scale and determine the real geometry of the cis-WO2F4 octahedron.
Synopsis: Single-crystal structures of imidazole-based inhibitors of heme-oxygenase are presented and analysed in-depth. Conformational data from crystallography, quantum mechanics analysis, and from molecular docking are in good agreement.
Synopsis: The effect of Pr on the crystal structure of BaCe1 - xPrxO3 - was studied. Anomalous X-ray diffraction (AXRD) was used to determine the Pr occupancy in Ba and Ce sites. The structural parameters were correlated with H-ionic conductivity and electron transport.
Synopsis: Single crystals of three N-benzylideneaniline derivatives containing electron-push-pull groups have been grown. Two crystallize in non-centrosymmetric space groups with molecular skeletons of high planarity. Quantum-mechanical calculations strengthen the potential non-linear optical application of the compounds obtained.
Synopsis: A new organic salt involving trimethoprim, an active pharmaceutical ingredient (API), is formed and characterized by X-ray diffraction techniques. The two-dimensional ab initio conformational study supported the results obtained from the solid-state survey.
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