Information card for entry 2242922

Structure parameters

• Chemical name: 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Formula: C10 H12 N4 O3
• Calculated formula: C10 H12 N4 O3
• Title of publication: Crystal structure of 1-anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
• Authors of publication: Moreira, Olívia B. O.; Freitas, Maria Clara R.; Souza, Karynne C.; Jordão, Alessandro K.; Resende, Jackson A. L. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 738 - 741
• a: 7.2288 ± 0.0014 Å
• b: 6.8265 ± 0.0014 Å
• c: 23.922 ± 0.005 Å
• α: 90°
• β: 98.69 ± 0.03°
• γ: 90°
• Cell volume: 1166.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes