Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate

Creative Commons License

Dilshad S., Cinar E. B., Ali A., Ahmed A., Alam M. J., Ahmad M., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.669-678, 2022 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 78
  • Publication Date: 2022
  • Doi Number: 10.1107/s2056989022005333
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.669-678
  • Keywords: crystal structure, energy framework, Hirshfeld surface, hydrogen bond, pyrimidine, ORGANIC SALTS, HYDROGEN, MYELOPEROXIDASE, 5-CHLOROURACIL, DERIVATIVES
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title compound, C4H9N52+center dot 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)degrees 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 center dot center dot center dot H/H center dot center dot center dot O (53.2%), N center dot center dot center dot H/H center dot center dot center dot N (12.5%) and C center dot center dot center dot H/H center dot center dot center dot C (9.6%) interactions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E-rep) is dominant.