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Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate

The title salt, C(8)H(20)N(2) (2+)·2NO(3) (−), was obtained by a reaction between 1,3-cyclohexa­nebis(methyl­amine) and nitric acid. The cyclo­hexane ring of the organic cation is in a chair conformation with the methyl­ammonium substituents in the equatorial positions and the two terminal ammonium...

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Autores principales: Chebbi, Hammouda, Mezrigui, Samia, Ben Jomaa, Meriam, Zid, Mohamed Faouzi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038639/
https://www.ncbi.nlm.nih.gov/pubmed/30002892
http://dx.doi.org/10.1107/S2056989018008381
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author Chebbi, Hammouda
Mezrigui, Samia
Ben Jomaa, Meriam
Zid, Mohamed Faouzi
author_facet Chebbi, Hammouda
Mezrigui, Samia
Ben Jomaa, Meriam
Zid, Mohamed Faouzi
author_sort Chebbi, Hammouda
collection PubMed
description The title salt, C(8)H(20)N(2) (2+)·2NO(3) (−), was obtained by a reaction between 1,3-cyclohexa­nebis(methyl­amine) and nitric acid. The cyclo­hexane ring of the organic cation is in a chair conformation with the methyl­ammonium 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 inter­actions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall inter­molecular inter­actions involved in the structure were qu­anti­fied 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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spelling pubmed-60386392018-07-12 Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate Chebbi, Hammouda Mezrigui, Samia Ben Jomaa, Meriam Zid, Mohamed Faouzi Acta Crystallogr E Crystallogr Commun Research Communications The title salt, C(8)H(20)N(2) (2+)·2NO(3) (−), was obtained by a reaction between 1,3-cyclohexa­nebis(methyl­amine) and nitric acid. The cyclo­hexane ring of the organic cation is in a chair conformation with the methyl­ammonium 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 inter­actions; these layers are formed by infinite undulating chains running parallel to the [001] direction. The overall inter­molecular inter­actions involved in the structure were qu­anti­fied 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. International Union of Crystallography 2018-06-12 /pmc/articles/PMC6038639/ /pubmed/30002892 http://dx.doi.org/10.1107/S2056989018008381 Text en © Chebbi et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Chebbi, Hammouda
Mezrigui, Samia
Ben Jomaa, Meriam
Zid, Mohamed Faouzi
Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title_full Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title_fullStr Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title_full_unstemmed Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title_short Crystal structure, Hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
title_sort crystal structure, hirshfeld surface analysis and energy framework calculation of the first oxoanion salt containing 1,3-cyclo­hexa­nebis(methyl­ammonium): [3-(aza­niumylmeth­yl)cyclo­hex­yl]methanaminium dinitrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6038639/
https://www.ncbi.nlm.nih.gov/pubmed/30002892
http://dx.doi.org/10.1107/S2056989018008381
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