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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...

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Autores principales: Dilshad, Sumra, Çınar, Emine Berrin, Ali, Arif, Ahmed, Adeeba, Alam, Mohd Jane, Ahmad, Musheer, Ahmad, Aiman, Dege, Necmi, Saif, Eiad
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
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.
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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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