Title of article
Crystal structure and Hirshfeld surface analysis of 3,6-bis(pyrimidin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine dihydrate
Author/Authors
Khotchasanthong, Kenika Multifunctional Crystalline Materials and Applications, Division of Chemistry - Faculty of Science and Technology - Thammasat University, Thailand , Jittirattanakun, Siripak Multifunctional Crystalline Materials and Applications, Division of Chemistry - Faculty of Science and Technology - Thammasat University, Thailand , Chainok, Kittipong Multifunctional Crystalline Materials and Applications - Materials and Textile Technology12121, Thailan, Faculty of Science and Technology - Thammasat University - Khlong Luang, Pathum Thani d
Pages
7
From page
1
To page
7
Abstract
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.
Keywords
crystal structure , hydrogen bonds , Hirshfeld surface , pyrimidine
Journal title
Acta Crystallographica Section E: Crystallographic Communications
Serial Year
2020
Record number
2624116
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