Information card for entry 2215960

Structure parameters

• Chemical name: 2-Phenyl-2H-1,2,3-triazole-4-carboxylic acid
• Formula: C9 H7 N3 O2
• Calculated formula: C9 H7 N3 O2
• SMILES: O=C(O)c1nn(nc1)c1ccccc1
• Title of publication: 2-Phenyl-2<i>H</i>-1,2,3-triazole-4-carboxylic acid
• Authors of publication: Zhang, Ling-Yu; Tian, Lai-Jin; Zhang, Chang-Fa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4415 - o4415
• a: 10.3239 ± 0.0016 Å
• b: 5.2878 ± 0.0008 Å
• c: 16.762 ± 0.003 Å
• α: 90°
• β: 102.059 ± 0.003°
• γ: 90°
• Cell volume: 894.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes