Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate

Acta Crystallographica Section E: Crystallographic Communications

Siripak Jittirattanakun¹  Kenika Khotchasanthong¹  Kittipong Chainok² 

[1] Multifunctional Crystalline Materials and Applications, Division of Chemistry, Faculty of Science and Technology, Thammasat University, Khlong Luang, Pathum Thani, 12121, Thailand;Multifunctional Crystalline Materials and Applications, Materials and Textile Technology, Faculty of Science and Technology, Thammasat University, Khlong Luang, Pathum Thani, 12121, Thailand;

关键词: crystal structure;    hydrogen bonds;    hirshfeld surface;    pyrimidine;   

DOI  :  10.1107/S2056989020002765

来源: DOAJ

【 摘 要 】

In the title compound, C10H8N8·2H2O or H2bmtz·2H2O [bmtz = 3,6-bis(2′-pyrimidyl)-1,2,4,5-tetrazine], the asymmetric unit consists of one-half molecule of H2bmtz and one water molecule, the whole H2bmtz molecule being generated by a crystallographic twofold rotation axis passing through the middle point of the 1,4-dihydro-1,2,4,5-tetrazine moiety. In the crystal, N—H...O, N—H...N, O—H...O hydrogen bonds and aromatic π–π stacking interactions link the components into a three-dimensional supramolecular network. Hirshfeld surface analysis was used to further investigate the intermolecular interactions in the crystal structure.

【 授权许可】

Unknown