Information card for entry 2207784

Structure parameters

• Chemical name: 4-(4-Methylbenzylideneamino)-3-[(1H-1,2,4-triazol-1-yl)methyl]-1H-1,2,4- triazole-5(4H)-thione monohydrate
• Formula: C13 H15 N7 O S
• Calculated formula: C13 H15 N7 O S
• SMILES: S=C1N(\N=C\c2ccc(C)cc2)C(=NN1)Cn1ncnc1.O
• Title of publication: 4-(4-Methylbenzylideneamino)-3-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione monohydrate
• Authors of publication: Xiao-Ling Yang; Yu-Qing Shang; Guan-Ping Yu; Guo-Dong Si
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o13 - o14
• a: 8.29 ± 0.0014 Å
• b: 24.778 ± 0.005 Å
• c: 7.7083 ± 0.0014 Å
• α: 90°
• β: 93.966 ± 0.003°
• γ: 90°
• Cell volume: 1579.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes