Information card for entry 2213466

Structure parameters

• Chemical name: 4-(1<i>H</i>-1,2,4-Triazol-3-yl)-4<i>H</i>-1,2,4-triazole monohydrate
• Formula: C4 H6 N6 O
• Calculated formula: C4 H6 N6 O
• SMILES: c1(n[nH]cn1)n1cnnc1.O
• Title of publication: 4-(1<i>H</i>-1,2,4-Triazol-3-yl)-4<i>H</i>-1,2,4-triazole monohydrate
• Authors of publication: Jia, Li-Hui; Liu, Zu-Li; Liu, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2766 - o2766
• a: 3.8716 ± 0.0003 Å
• b: 15.8019 ± 0.0014 Å
• c: 10.8874 ± 0.0009 Å
• α: 90°
• β: 91.785 ± 0.001°
• γ: 90°
• Cell volume: 665.75 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes