Information card for entry 2226958

Structure parameters

• Chemical name: Bis(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid) monohydrate
• Formula: C20 H20 N6 O5
• Calculated formula: C20 H20 N6 O5
• SMILES: OC(=O)c1nnn(c1C)c1ccccc1.n1(c(c(nn1)C(=O)O)C)c1ccccc1.O
• Title of publication: Bis(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid) monohydrate
• Authors of publication: Lin, Jin Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1967
• a: 6.7419 ± 0.0013 Å
• b: 15.842 ± 0.003 Å
• c: 19.643 ± 0.004 Å
• α: 90°
• β: 99.82 ± 0.03°
• γ: 90°
• Cell volume: 2067.2 ± 0.7 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: 0.0829
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes