Abstract
The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, molecules are linked via C—HTrz...NTrz and C—HPyrm...NTrz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C—HPyrm...NPyrm hydrogen bonds to form layers parallel to (\overline{1}02). The layers are further connected by π–π-stacking interactions between the nine-membered ring system [centroid–centroid = 3.7910 (8) Å], forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...N/N...H (40.1%), H...H (35.3%), H...C/C...H (9.5%), N...C/C...N (9.0%), N...N (3.1%) and C...C (3.0%) interactions and that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. No significant C—H...π interactions are observed.
Funder
National Science Foundation
Tulane University
Hacettepe University Scientific Research Project Unit
Publisher
International Union of Crystallography (IUCr)
Subject
Condensed Matter Physics,General Materials Science,General Chemistry
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