Information card for entry 2229442

Structure parameters

• Chemical name: 6-(1<i>H</i>-Tetrazol-5-yl)-1<i>H</i>-indole monohydrate
• Formula: C9 H9 N5 O
• Calculated formula: C9 H9 N5 O
• SMILES: O.n1nn[nH]c1c1cc2[nH]ccc2cc1
• Title of publication: 6-(1<i>H</i>-Tetrazol-5-yl)-1<i>H</i>-indole monohydrate
• Authors of publication: Ge, Yu-Hua; Han, Pei; Wei, Ping; Ou-yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o692
• a: 17.175 ± 0.003 Å
• b: 4.0653 ± 0.0008 Å
• c: 14.421 ± 0.003 Å
• α: 90°
• β: 107.59 ± 0.03°
• γ: 90°
• Cell volume: 959.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1361
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes