Information card for entry 2219317

Structure parameters

• Chemical name: 5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: C(=O)(c1c(C)n(c2ccccc2)nn1)O
• Title of publication: 5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
• Authors of publication: Lin, Jin Rui; Yao, Ji Yuan; Zhao, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1843
• a: 23.616 ± 0.003 Å
• b: 7.7189 ± 0.0015 Å
• c: 12.606 ± 0.002 Å
• α: 90°
• β: 113.18 ± 0.03°
• γ: 90°
• Cell volume: 2112.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes