Information card for entry 1542455

Structure parameters

• Chemical name: 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carbaldehyde
• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• SMILES: O=Cc1nnn(Nc2ccccc2)c1C
• Title of publication: 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carbaldehyde
• 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: x160038
• a: 10.2208 ± 0.0005 Å
• b: 10.8693 ± 0.0006 Å
• c: 18.1059 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2011.44 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes