Information card for entry 7218906

Structure parameters

• Formula: C10 H11 Br N6 O
• Calculated formula: C10 H11 Br N6 O
• SMILES: Brc1ccc(Nn2nnc(C(=O)NN)c2C)cc1
• 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: 11.3672 ± 0.0004 Å
• b: 7.2817 ± 0.0002 Å
• c: 30.1714 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2497.36 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No