Information card for entry 2220431

Structure parameters

• Formula: C8 H6 N4 O2
• Calculated formula: C8 H6 N4 O2
• SMILES: O=C(O)c1cccc(c1)c1[nH]nnn1
• Title of publication: 3-(1<i>H</i>-Tetrazol-5-yl)benzoic acid
• Authors of publication: Cheng, Lin; Zhang, Ya-Wen; Wang, Jian-Quan; Zhang, Gong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o89
• a: 5.2501 ± 0.001 Å
• b: 16.805 ± 0.003 Å
• c: 9.329 ± 0.0018 Å
• α: 90°
• β: 99.188 ± 0.003°
• γ: 90°
• Cell volume: 812.5 ± 0.3 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: 0.043
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes