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苦味酸咪唑鎓一水合物的化学计量和多晶型盐。

Stoichiometric and polymorphic salt of imidazolium picrate monohydrate.

作者信息

Liu Ling-Li

机构信息

Renmin Hospital of Wuhan University, Wuhan 430060, People's Republic of China.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Nov 17;73(Pt 12):1885-1888. doi: 10.1107/S2056989017016401. eCollection 2017 Dec 1.

Abstract

The asymmetric unit of the title co-crystal salt, 1-imidazol-3-ium 2,4,6-tri-nitro-phenolate monohydrate, CHN·CHNO·HO, contains one imidazolium cation, one picrate anion and one solvent water mol-ecule of crystallization. The phenolic proton has been transferred to an imidazole N atom. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds into a three-dimensional network which is further consolidated by weak C-H⋯O hydrogen bonds. In addition, π-π stacking inter-actions occur between pairs of imidazolium cations and picrate anions. If only the classical N-H⋯O and O-H⋯O hydrogen bonds are considered, the component ions are linked into a three-dimensional threefold inter-penetrating network of the topological type [or (10,3)-]. Hirshfeld surface analysis indicates the crystal structure is mainly stabilized by H⋯·O contacts of the hydrogen bonds.

摘要

标题共晶盐一水合1-咪唑-3-鎓2,4,6-三硝基苯酚盐(CH₃N₂⁺·C₆H₂N₃O₇⁻·H₂O)的不对称单元包含一个咪唑鎓阳离子、一个苦味酸盐阴离子和一个结晶溶剂水分子。酚羟基的质子已转移至咪唑的一个N原子上。在晶体中,各组分通过N-H⋯O和O-H⋯O氢键连接成三维网络,弱C-H⋯O氢键进一步巩固了该网络。此外,咪唑鎓阳离子对和苦味酸盐阴离子之间存在π-π堆积相互作用。若仅考虑经典的N-H⋯O和O-H⋯O氢键,组分离子连接成拓扑类型为 [或(10,3)-]的三维三重互穿网络。 Hirshfeld表面分析表明,晶体结构主要通过氢键的H⋯·O接触得以稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a796/5730246/4daae23b18fa/e-73-01885-fig1.jpg

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