Information card for entry 2207059

Structure parameters

• Chemical name: 4-(2-Hydroxybenzylideneamino)-3-(1H-1,2,4-yriazol-1-ylmethyl)-1H-1,2,4- triazole-5(4H)-thione
• Formula: C12 H11 N7 O S
• Calculated formula: C12 H11 N7 O S
• SMILES: S=C1NN=C(N1/N=C/c1ccccc1O)Cn1ncnc1
• Title of publication: 4-(2-Hydroxybenzylideneamino)-3-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Zhi-Qiang Hu; Yu-Qing Shang; Guan-Ping Yu; Wei-Hua Li; Liang-Zhong Xu; Bao-Rong Hou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3455 - o3456
• a: 8.3335 ± 0.0009 Å
• b: 14.9777 ± 0.0016 Å
• c: 11.4724 ± 0.0012 Å
• α: 90°
• β: 107.99 ± 0.002°
• γ: 90°
• Cell volume: 1361.9 ± 0.3 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: 0.0387
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes