Information card for entry 2218821

Structure parameters

• Chemical name: 4-(1H-Tetrazol-5-yl)benzoic acid monohydrate
• Formula: C8 H8 N4 O3
• Calculated formula: C8 H8 N4 O3
• SMILES: O.OC(=O)c1ccc(cc1)c1[nH]nnn1
• Title of publication: 4-(1<i>H</i>-Tetrazol-5-yl)benzoic acid monohydrate
• Authors of publication: Li, Guo-Qing; Wu, A-Qing; Li, Yan; Zheng, Fa-Kun; Guo, Guo-Cong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1368
• a: 4.914 ± 0.002 Å
• b: 5.219 ± 0.002 Å
• c: 34.72 ± 0.013 Å
• α: 90°
• β: 91 ± 0.03°
• γ: 90°
• Cell volume: 890.3 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes