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

Acta Crystallogr E Crystallogr Commun. 2018 Jun 12;74(Pt 7):949-954. doi: 10.1107/S2056989018008381. eCollection 2018 Jul 1.

Abstract

The title salt, C8H20N22+·2NO3-, 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.

Keywords: Hirshfeld surface; crystal structure; energy framework; fingerprint plots; organic dinitrate; oxoanion salt.