Hydrophobic 'lock and key' recognition of N-4-nitrobenzoylamino acid by strychnine [0.03%]
strychnine识别N-4-硝基苯甲酰氨基酸的“锁和钥匙”型疏水作用
Agata Białońska,Zbigniew Ciunik
Agata Białońska
During racemic resolution of N-4-nitrobenzoyl-DL-amino acids (alanine, serine and aspartic acid) by a fractional crystallization of strychninium salts, crystals of both diastereomeric salts were grown, and the crystal structures of strychni...
Structural characterization of p-benzosemiquinone radical in a solid state: the radical stabilization by a low-barrier hydrogen bond [0.03%]
固体中p-苯基半醌自由基的结构表征及其通过低垒氢键稳定自由基性质
Kresimir Molcanov,Biserka Kojić-Prodić,Mario Roboz
Kresimir Molcanov
Semiquinone (p-benzosemiquinone), a transient organic radical, was detected in the solid state by EPR spectroscopy revealing four symmetrically equivalent protons. A variable-temperature X-ray diffraction analysis (293 and 90 K) and EPR dat...
Growth-induced incommensurability observed in the organic co-crystal hexamethylenetetramine resorcinol [0.03%]
生长引起的不相称性在有机共晶分子盐石蚕素六亚甲基四胺中被观测到
Soraya Maria Belluga Rodriguez,Lukás Palatinus,Václav Petrícek et al.
Soraya Maria Belluga Rodriguez et al.
Co-crystals of hexamethylenetetramine and resorcinol were investigated by X-ray diffraction. The structure was refined in the superspace group Xmcm(0beta0)s0s, X=(1/2 1/2 0 1/2). In the average structure the resorcinol molecules are disorde...
A new simplifying approach to molecular geometry description: the vectorial bond-valence model [0.03%]
分子几何描述的新简化方法：矢量价键模型
Miguel Angel Harvey,Sergio Baggio,Ricardo Baggio
Miguel Angel Harvey
A method to describe, analyze and even predict the coordination geometries of metal complexes is proposed, based on previous well established concepts such as bond valence and valence-shell electron-pair repulsion (VSEPR). The idea behind t...
Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite [0.03%]
确定超空间对称性及天然氟硅铅钡石不调协调制结构的多维精修
Luca Bindi,Michal Dusek,Vaclav Petricek et al.
Luca Bindi et al.
The structure of natural fresnoite, Ba2TiSi2O8, from the sanbornite deposits of eastern Fresno County, California, has been solved and refined as an incommensurate structure in five-dimensional superspace. The structure is tetragonal, super...
Razvan Caracas,Renata M Wentzcovitch
Razvan Caracas
Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-sym...
David Santamaría-Pérez,Julien Haines,Ulises Amador et al.
David Santamaría-Pérez et al.
As in SiO2 which, at high pressures, undergoes the alpha-quartz-->stishovite transition, GaAsO4 transforms into a dirutile structure at 9 GPa and 1173 K. In 2002, a new GaAsO4 polymorph was found by quenching the compound from 6 GPa and 127...
Analysis of migration paths in fast-ion conductors with Voronoi-Dirichlet partition [0.03%]
基于Voronoi-Dirichlet分解的快离子导体输运路径分析
Vladislav A Blatov,Gregory D Ilyushin,Olga A Blatova et al.
Vladislav A Blatov et al.
In terms of the Voronoi-Dirichlet partition of the crystal space, definitions are given for such concepts as ;void', ;channel' and ;migration path' for inorganic structures with three-dimensional networks of chemical bonds. A number of crit...
Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO3) [0.03%]
低温相 BaGeO3 的原子和结构域结构
Daniel Maria Többens,Volker Kahlenberg,Christian Gspan et al.
Daniel Maria Többens et al.
The crystal structure of the low-temperature form of barium metagermanate (BaGeO3) has been determined from laboratory X-ray powder diffraction data collected at 298.5 (5) K. The structure was found to consist of alternating layers of Ba ca...
Heinrich Behrens,Peter Luksch
Heinrich Behrens
This is an application of the mathematical and statistical techniques of bibliometrics to the field of crystallography. This study is, however, restricted to inorganic compounds. The data were taken from the Inorganic Crystal Structure Data...