Information card for entry 2222072

Structure parameters

• Chemical name: 4,5-Bis(1<i>H</i>-tetrazol-5-yl)-1<i>H</i>-imidazole monohydrate
• Formula: C5 H6 N10 O
• Calculated formula: C5 H6 N10 O
• SMILES: O.n1[nH]c(nn1)c1[nH]cnc1c1nnn[nH]1
• Title of publication: 4,5-Bis(1<i>H</i>-tetrazol-5-yl)-1<i>H</i>-imidazole monohydrate
• Authors of publication: Guo, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1403
• a: 15.607 ± 0.003 Å
• b: 3.6706 ± 0.0007 Å
• c: 18.127 ± 0.007 Å
• α: 90°
• β: 119.13 ± 0.02°
• γ: 90°
• Cell volume: 907.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes