Single-crystal X-ray study T = 295 K Mean '(C±C) = 0.003 A Ê R factor = 0.034 wR factor = 0.084 Data-to-parameter ratio = 12.8 For details of how these key indicators were automatically derived from the article, see http://journals.iucr.org/e.
Crystal Structure and DFT Studies of a Triazole Derivative: 4-(2-Hydrobenzylideneamino) -3-(1,2,4-triazol-4-yl-methyl) 1H-1,2,4-triazole-5 (4H)-thione
✍ Scribed by LI, W; ZHANG, S; LIU, F; HOU, B
- Book ID
- 123150042
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 479 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1005-9040
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📜 SIMILAR VOLUMES
In the molecule of the title compound, C 5 H 7 N 7 S, the essentially planar triazole ring and the 4-amino-5-mercapto-1,2,4-triazole moiety make a dihedral angle of 70.97 (5) . In the crystal structure, weak intermolecular N-HÁ Á ÁN and N-HÁ Á ÁS hydrogen bonds stabilize the packing.
In the title compound, C 12 H 11 N 7 OS, the dihedral angles made by the thione-substituted triazole ring with the other triazole ring and the benzene ring are 71.56 (2) and 47.89 (3) , respectively. Inter-and intramolcular hydrogen-bond interactions stabilize the structure.