Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo-hexa-nebis(methyl-ammonium): [3-(aza-niumylmeth-yl)cyclo-hex-yl]methanaminium dinitrate

首个含1,3-环己烷双(甲基铵)的氧阴离子盐的晶体结构、Hirshfeld表面分析和能量框架计算:[3-(氮杂鎓基甲基)环己基]甲胺二硝酸盐

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Abstract

The title salt, C(8)H(20)N(2)(2+)·2NO(3)(-), was obtained by a reaction between 1,3-cyclohexa-nebis(methyl-amine) and nitric acid. The cyclo-hexane ring of the organic cation is in a chair conformation with the methyl-ammonium substituents in the equatorial positions and the two terminal ammonium groups in a trans conformation. In the crystal, mixed cation-anion layers lying parallel to the (010) plane are formed through N-H⋯O hydrogen-bonding inter-actions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall inter-molecular inter-actions involved in the structure were qu-anti-fied and fully described by Hirshfeld surface analysis. In addition, energy-framework calculations were used to analyse and visualize the three-dimensional topology of the crystal packing. The electrostatic energy framework is dominant over the dispersion energy framework.

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