Information card for entry 2008833

Structure parameters

• Common name: 1,4-bis(4H-1,2,4-triazol-4-yl)benzene monohydrate
• Chemical name: 1,4-Phenylene-bis(1,3,4-triazole) monohydrate
• Formula: C10 H10 N6 O
• Calculated formula: C10 H10 N6 O
• SMILES: n1ncn(c1)c1ccc(cc1)n1cnnc1.O
• Title of publication: 1,4-Bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene monohydrate
• Authors of publication: Cai, Hu; Hu, Huai-Ming; Chen, Wan-Zhi; Xu, Yan; You, Xiao-Zeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: IUC9900082
• a: 13.77 ± 0.003 Å
• b: 9.491 ± 0.002 Å
• c: 8.205 ± 0.002 Å
• α: 90°
• β: 98.28 ± 0.03°
• γ: 90°
• Cell volume: 1061.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No