Crystal structure and Hirshfeld surface analysis of 2,4,6-tri-amino-pyrimidine-1,3-diium dinitrate.

Autor: Dilshad S; Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India., Çınar EB; Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey., Ali A; Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India., Ahmed A; Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India., Alam MJ; Department of Physics, Faculty of Science, Aligarh Muslim University, Aligarh, (UP), India., Ahmad M; Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India., Ahmad A; Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India., Dege N; Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey., Saif E; Department of Computer and Electronic Engineering Technology, Sanaa Community, College, Sanaa, Yemen.
Jazyk: angličtina
Zdroj: Acta crystallographica. Section E, Crystallographic communications [Acta Crystallogr E Crystallogr Commun] 2022 May 27; Vol. 78 (Pt 6), pp. 669-674. Date of Electronic Publication: 2022 May 27 (Print Publication: 2022).
DOI: 10.1107/S2056989022005333
Abstrakt: The title compound, C 4 H 9 N 5 2+ ·2NO 3 - , crystallizes in the monoclinic crystal system, space group P 2 1 / c . The asymmetric unit, which comprises a diprotonated tri-amino-pyrimidine 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 inter-actions between the 2,4,6-tri-amino-pyrimidine cation and the nitrate anions lead to a one-dimensional supra-molecular network with weak anionic inter-actions forming a three-dimensional network. These inter-actions 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%) inter-actions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion ( E rep ) is dominant.
(© Dilshad et al. 2022.)
Databáze: MEDLINE
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