Information card for entry 1542483

Structure parameters

• Chemical name: [1-(2,5-Dichloroanilino)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]methanol
• Formula: C10 H10 Cl2 N4 O
• Calculated formula: C10 H10 Cl2 N4 O
• SMILES: Clc1cc(Nn2nnc(c2C)CO)c(Cl)cc1
• Title of publication: [1-(2,5-Dichloroanilino)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]methanol
• Authors of publication: Cunha, Anna C.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Ferreira, Vitor F.; de Almeida, Maria C. B.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152447
• a: 12.1802 ± 0.0005 Å
• b: 7.3646 ± 0.0004 Å
• c: 13.9001 ± 0.0008 Å
• α: 90°
• β: 112.276 ± 0.003°
• γ: 90°
• Cell volume: 1153.82 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0654
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes