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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
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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. |
format | Online Article Text |
id | pubmed-6038639 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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