On the correlations between the polyhedron eccentricity parameters and the bond-valence sums for the cations with one lone electron pair [0.03%]
Vasyl Sidey
Vasyl Sidey
Applicability of the Wang-Liebau polyhedron eccentricity parameter in the bond-valence model [Wang & Liebau (2007). Acta Cryst. B63, 216-228] has been found to be doubtful: the correlations between the values of the polyhedron eccentricity ...
László Fábián,James A Chisholm,Peter T A Galek et al.
László Fábián et al.
A computer program has been developed to survey a set of crystal structures for hydrogen-bond motifs. Possible ring and chain motifs are generated automatically from a user-defined list of interacting molecular fragments and intermolecular ...
Role of the gauche effect and local 1,3-dipole-dipole interactions in stabilizing an unusual conformation of tartarodinitriles [0.03%]
Urszula Rychlewska,Natalia Waścinska,Beata Warzajtis et al.
Urszula Rychlewska et al.
This paper reports the synthesis, X-ray and NMR investigations of chiral and meso dinitriles of tartaric acid (tartarodinitriles) and their O,O'-diacetyl and O,O'-dibenzoyl derivatives. While in chiral tartaric acid its esters and NH amides...
Interaction geometries and energies of hydrogen bonds to C[double bond]O and C[double bond]S acceptors: a comparative study [0.03%]
氢键与C[双键]O和C[双键]S受体的相互作用几何结构和能量：比较研究
Peter A Wood,Elna Pidcock,Frank H Allen
Peter A Wood
The occurrence, geometries and energies of hydrogen bonds from N-H and O-H donors to the S acceptors of thiourea derivatives, thioamides and thiones are compared with data for their O analogues - ureas, amides and ketones. Geometrical data ...
Conformational richness and multiple Z' in salt co-crystal of N-methylpiperidine betaine with N-methylpiperidine betaine hexafluorosilicate [0.03%]
N-甲基哌啶甜菜碱与N-甲基哌啶六氟硅酸盐盐共晶的构象丰富度和多重Z’
Ram Thaimattam,Miroslaw Szafran,Zofia Dega-Szafran et al.
Ram Thaimattam et al.
The co-crystal structure of N-methylpiperidine betaine with N-methylpiperidine betaine hexafluorosilicate represents an unusual case of a salt co-crystal with a high Z' value (3), unexpected conformational variability, and with nearly 50% o...
Pressure-freezing with conformational conversion of 3-aminopropan-1-ol molecules [0.03%]
3-氨基丙-1-醇分子构象转换的压力冷冻
Roman Gajda,Andrzej Katrusiak
Roman Gajda
3-Aminopropan-1-ol, NH(2)(CH(2))(3)OH, was pressure-frozen and its structure determined at 0.2, 0.9 and 1.31 GPa by single-crystal X-ray diffraction. The freezing pressure of 0.13 GPa at 296 K was measured by ruby fluorescence in the diamon...
High-pressure structural study of L-alpha-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9 GPa [0.03%]
P Lozano-Casal,D R Allan,S Parsons
P Lozano-Casal
The crystal structure of L-alpha-glutamine has been elucidated at room temperature at pressures between 0 and 4.9 GPa by using single-crystal high-pressure X-ray diffraction techniques. The structure is primarily stabilized by five N-H...O ...
D J Goossens,A P Heerdegen,T R Welberry
D J Goossens
Hexamethylenetetramine (HMT, C(6)H(12)N(4), also referred to as urotropin) and azelaic acid [A, HOOC-(CH(2))(7)-COOH] form a co-crystal or adduct (HMTA, also referred to as urotropin azelate) which exhibits several structural phases as a fu...
Special features of intermolecular bonding A...D(A = Si, Ge and D = nucleophile) in crystal structures [0.03%]
Anna V Vologzhanina,Alexander A Korlyukov,Mikhail Yu Antipin
Anna V Vologzhanina
An investigation of the crystal structures of 3346 silicon- and 718 germanium-containing compounds was carried out with a geometrical-topological analysis. The descriptors of inter- and intramolecular contacts A...D are given. Information o...
David Avila-Brande,Angel R Landa-Cánovas,L Carlos Otero-Díaz
David Avila-Brande
Transmission electron microscopy observations on a new complex oxybromide with nominal composition Bi(4)Fe(1/3)W(2/3)O(8)Br, heated at high temperature, reveal the transformation of its basic structure yielding two types of crystals. The fi...