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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 |
Publicado: |
International Union of Crystallography
2022
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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 |
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. |
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