Crystal structure studies and Hirshfeld surface analysis of 4-(di-methyl-aza-nium-yl)-2-hy-droxy-anilinium dichloride monohydrate at 90 K

90 K 下 4-(二甲基氮杂鎓基)-2-羟基苯胺二氯化物一水合物的晶体结构研究和 Hirshfeld 表面分析

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Abstract

The crystal structure and a Hirshfeld surface analysis of the substituted anilinium salt 4-(di-methyl-aza-nium-yl)-2-hy-droxy-anilinium dichloride monohydrate, C(8)H(14)N(2)O(+)·2Cl(-)·H(2)O, at low temperature (90 K) are presented. The organic cation is essentially planar: the r.m.s. deviation of its non-hydrogen atoms (aside from the two methyl groups) is 0.0045 Å. The methyl carbons are 1.3125 (12) Å and 1.1278 (12) Å either side of the mean plane. The crystal packing involves extensive hydrogen bonding of types O-H⋯Cl, N-H⋯Cl, N-H⋯O(W), and O(W)-H(W)⋯Cl (where W = water), which arrange into chains of R (2) (4)(12) motifs that combine to form corrugated layers parallel to (10). Atom-atom contacts for the cation primarily involve hydrogen, leading to the most abundant coverage percentages being 51.3% (H⋯H), 23.0% (H⋯Cl), 12.9% (H⋯O), and 9.7% (C⋯H).

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