Information card for entry 2012360

Structure parameters

• Chemical name: 2-(1H-Tetrazol-1-yl)benzoic acid
• Formula: C8 H6 N4 O2
• Calculated formula: C8 H6 N4 O2
• SMILES: n1(nnnc1)c1c(cccc1)C(=O)O
• Title of publication: 2-(1<i>H</i>-Tetrazol-1-yl)benzoic acid
• Authors of publication: Lyakhov, Alexander S.; Gaponik, Pavel N.; Voitekhovich, Sergei V.; Ivashkevich, Ludmila S.; Kulak, Alexander A.; Ivashkevich, Oleg A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1436 - 1437
• a: 3.841 ± 0.001 Å
• b: 16.073 ± 0.004 Å
• c: 13.234 ± 0.003 Å
• α: 90°
• β: 91.15 ± 0.02°
• γ: 90°
• Cell volume: 816.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes