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Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate
The title compound, C(4)H(9)N(5) (2+)·2NO(3) (−), crystallizes in the monoclinic crystal system, space group P2(1)/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431786/ https://www.ncbi.nlm.nih.gov/pubmed/36072136 http://dx.doi.org/10.1107/S2056989022005333 |
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author | Dilshad, Sumra Çınar, Emine Berrin Ali, Arif Ahmed, Adeeba Alam, Mohd Jane Ahmad, Musheer Ahmad, Aiman Dege, Necmi Saif, Eiad |
author_facet | Dilshad, Sumra Çınar, Emine Berrin Ali, Arif Ahmed, Adeeba Alam, Mohd Jane Ahmad, Musheer Ahmad, Aiman Dege, Necmi Saif, Eiad |
author_sort | Dilshad, Sumra |
collection | PubMed |
description | The title compound, C(4)H(9)N(5) (2+)·2NO(3) (−), crystallizes in the monoclinic crystal system, space group P2(1)/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding interactions between the 2,4,6-triaminopyrimidine cation and the nitrate anions lead to a one-dimensional supramolecular network with weak anionic interactions forming a three-dimensional network. These interactions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from O⋯H/H⋯O (53.2%), N⋯H/H⋯N (12.5%) and C⋯H/H⋯C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E (rep)) is dominant. |
format | Online Article Text |
id | pubmed-9431786 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-94317862022-09-06 Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate Dilshad, Sumra Çınar, Emine Berrin Ali, Arif Ahmed, Adeeba Alam, Mohd Jane Ahmad, Musheer Ahmad, Aiman Dege, Necmi Saif, Eiad Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(4)H(9)N(5) (2+)·2NO(3) (−), crystallizes in the monoclinic crystal system, space group P2(1)/c. The asymmetric unit, which comprises a diprotonated triaminopyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92 (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding interactions between the 2,4,6-triaminopyrimidine cation and the nitrate anions lead to a one-dimensional supramolecular network with weak anionic interactions forming a three-dimensional network. These interactions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from O⋯H/H⋯O (53.2%), N⋯H/H⋯N (12.5%) and C⋯H/H⋯C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E (rep)) is dominant. International Union of Crystallography 2022-05-27 /pmc/articles/PMC9431786/ /pubmed/36072136 http://dx.doi.org/10.1107/S2056989022005333 Text en © Dilshad et al. 2022 https://creativecommons.org/licenses/by/4.0/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. |
spellingShingle | Research Communications Dilshad, Sumra Çınar, Emine Berrin Ali, Arif Ahmed, Adeeba Alam, Mohd Jane Ahmad, Musheer Ahmad, Aiman Dege, Necmi Saif, Eiad Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title_full | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title_short | Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
title_sort | crystal structure and hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9431786/ https://www.ncbi.nlm.nih.gov/pubmed/36072136 http://dx.doi.org/10.1107/S2056989022005333 |
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