Supercell and subcell description of the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate [0.03%]
三水合三氨二（O-磷酸-L-天冬氨酸）晶体结构的超胞和子胞描述
Małgorzata Hołyńska,Iwona Bryndal,Tadeusz Lis
Małgorzata Hołyńska
The X-ray diffraction pattern obtained for a crystal of triammonium bis(O-phospho-L-serinate) trihydrate at 100 K displays the presence of weak superstructure reflections with odd l indices. Omission of the superstructure reflections leads ...
On hydrogen bonding in 1,6-anhydro-beta-D-glucopyranose (levoglucosan): X-ray and neutron diffraction and DFT study [0.03%]
关于1,6-去氢-beta-d-吡喃葡萄糖苷键（脱水半乳糖）的氢键的研究：X射线及中子衍射和DFT研究
Lubomír Smrcok,Mariana Sládkovicová,Vratislav Langer et al.
Lubomír Smrcok et al.
The geometry of hydrogen bonds in 1,6-anhydro-beta-D-glucopyranose (levoglucosan) is accurately determined by refinement of time-of-flight neutron single-crystal diffraction data. Molecules of levoglucosan are held together by a hydrogen-bo...
Anna Collins
Anna Collins
The positions of pairs of independent molecules in Z' = 2 structures have been surveyed for six of the most populated space groups for that class of structure. These results have been compared with the Z' = 1 situation to reveal whether the...
New monocyclic and acyclic hNK-2 antagonists retaining the beta-turn feature. X-ray and molecular modelling studies [0.03%]
保留β-转角特征的新一代环状和非环状hNK-2拮抗剂的晶体学及分子建模研究
Maria Altamura,Paolo Dapporto,Valentina Fedi et al.
Maria Altamura et al.
The human tachykinin NK-2 (hNK-2) receptor is considered a promising target for relevant pathologies at the respiratory, gastrointestinal and genitourinary level. With the aim of reducing the complexity of existing peptide antagonists, two ...
Anisotropic displacement parameters for H atoms using an ONIOM approach [0.03%]
利用ONIOM方法获得氢原子各向异性位移参数
Andrew E Whitten,Mark A Spackman
Andrew E Whitten
X-ray diffraction data cannot provide anisotropic displacement parameters (ADPs) for H atoms, a major outstanding problem in charge-density analysis of molecular crystals. Although neutron diffraction experiments are the preferred source of...
Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives [0.03%]
三取代三嗪、苯和异氰尿酸衍生物的分子对称性与晶体对称性研究
Samantha Y Chong,Colin C Seaton,Benson M Kariuki et al.
Samantha Y Chong et al.
The crystal structures of triethyl-1,3,5-triazine-2,4,6-tricarboxylate (I), triethyl-1,3,5-benzenetricarboxylate (II) and tris-2-hydroxyethyl isocyanurate (III) have been determined from conventional laboratory X-ray powder diffraction data...
pi-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs) [0.03%]
共振辅助氢键（RAHB）中的π键协同和反协同效应
Valerio Bertolasi,Loretta Pretto,Gastone Gilli et al.
Valerio Bertolasi et al.
Bond cooperativity effects, which are typical of ;resonant' chains or rings of pi-conjugated hydrocarbons, can also occur in hydrogen-bonded systems in the form of sigma-bond and pi-bond cooperativity or anticooperativity. sigma-Bond cooper...
Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone [0.03%]
4-O-甲基_alpinumisoflavone，O，O-二甲基_alpinumisoflavone和5-O-甲基-4-O-(3-甲基丁-2-烯-1-基)_alpinumisoflavone的不等式结构精修，静电势及其毒性研究
Robert Kingsford-Adaboh,Birger Dittrich,Christian B Hübschle et al.
Robert Kingsford-Adaboh et al.
The accurate X-ray single-crystal structures of the isoflavone compounds 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone {alpinumisoflavone = 5-hydroxy-7-(4-hydroxypheny...
Exploration of the high-pressure behaviour of polycyclic aromatic hydrocarbons: naphthalene, phenanthrene and pyrene [0.03%]
多环芳香烃的高压行为研究：萘、菲和吡rene
Francesca P A Fabbiani,David R Allan,Simon Parsons et al.
Francesca P A Fabbiani et al.
The structural response of three members of the family of polycyclic aromatic hydrocarbons (PAHs) to high-pressure recrystallization from dichloromethane solutions is presented. Recrystallization of naphthalene in the 0.2-0.6 GPa pressure r...
High-pressure neutron diffraction study of L-serine-I and L-serine-II, and the structure of L-serine-III at 8.1 GPa [0.03%]
关于L-丝氨酸-I和L-丝氨酸-II的高压中子衍射研究及8.1GPa下L-丝氨酸-III结构的研究
Stephen A Moggach,William G Marshall,Simon Parsons
Stephen A Moggach
The hydrostatic compression of L-serine-d(7) has been studied to 8.1 GPa by neutron powder diffraction. Over the course of this pressure range the compound undergoes two phase transitions, the first between 4.6 and 5.2 GPa, yielding L-serin...