Dilshad Sumra, Çınar Emine Berrin, Ali Arif, Ahmed Adeeba, Alam Mohd Jane, Ahmad Musheer, Ahmad Aiman, Dege Necmi, Saif Eiad
Department of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh (UP), India.
Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, Samsun, 55200, Turkey.
Acta Crystallogr E Crystallogr Commun. 2022 May 27;78(Pt 6):669-674. doi: 10.1107/S2056989022005333. eCollection 2022 Jun 1.
The title compound, CHN ·2NO , crystallizes in the monoclinic crystal system, space group 2/. 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 ( ) is dominant.
标题化合物CHN·2NO在单斜晶系中结晶，空间群为2/。不对称单元由一个双质子化的三氨基嘧啶双阳离子和两个硝酸根阴离子组成，具有几乎平面的几何结构，阳离子平均平面与由两个阴离子定义的平面之间的二面角为0.92(4)°。在晶体中，2,4,6-三氨基嘧啶阳离子与硝酸根阴离子之间的氢键相互作用导致形成一维超分子网络，弱阴离子相互作用形成三维网络。使用 Hirshfeld 表面分析对这些相互作用进行了研究，结果表明堆积排列中最重要的贡献来自O⋯H/H⋯O（53.2%）、N⋯H/H⋯N（12.5%）和C⋯H/H⋯C（9.6%）相互作用。能量框架分析表明，在框架能量的组成部分中，静电排斥（ ）占主导地位。
