Information card for entry 7218904

Structure parameters

• Formula: C10 H12 N6 O
• Calculated formula: C10 H12 N6 O
• SMILES: O=C(NN)c1nnn(Nc2ccccc2)c1C
• Title of publication: Crystallographic and computational study of 1-(arylamino)-1,2,3-triazole-4-carbohydrazides
• Authors of publication: Seth, Saikat Kumar; Lee, Vannajan Sanghiran; Yana, Janchai; Zain, Sharifuddin M.; Cunha, Anna C.; Ferreira, Vitor F.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2255
• a: 7.4637 ± 0.0014 Å
• b: 11.481 ± 0.002 Å
• c: 13.395 ± 0.003 Å
• α: 95.849 ± 0.003°
• β: 98.205 ± 0.004°
• γ: 93.393 ± 0.005°
• Cell volume: 1127 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No