Chebbi Hammouda, Mezrigui Samia, Ben Jomaa Meriam, Zid Mohamed Faouzi
University of Tunis El Manar, Faculty of Sciences of Tunis, Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, 2092 El Manar II, Tunis, Tunisia.
University of Tunis, Preparatory Institute for Engineering Studies of Tunis, Street Jawaher Lel Nehru, 1089 Montfleury, Tunis, Tunisia.
Acta Crystallogr E Crystallogr Commun. 2018 Jun 12;74(Pt 7):949-954. doi: 10.1107/S2056989018008381. eCollection 2018 Jul 1.
The title salt, CHN·2NO, 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 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.
标题盐CHN·2NO是通过1,3 - 环己烷双（甲胺）与硝酸反应得到的。有机阳离子的环己烷环呈椅式构象，甲基铵取代基处于赤道位置，两个末端铵基团呈一种构象。在晶体中，通过N - H⋯O氢键相互作用形成了平行于(010)平面的混合阳离子 - 阴离子层；这些层由平行于[001]方向的无限起伏链组成。通过 Hirshfeld 表面分析对结构中涉及的整体分子间相互作用进行了量化和全面描述。此外，使用能量框架计算来分析和可视化晶体堆积的三维拓扑结构。静电能量框架在色散能量框架中占主导地位。
