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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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Detalles Bibliográficos
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
Descripción
Sumario: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.