Information card for entry 7218903

Structure parameters

• Formula: C10 H10 Cl2 N6 O
• Calculated formula: C10 H10 Cl2 N6 O
• SMILES: Clc1c(Nn2nnc(C(=O)NN)c2C)cc(Cl)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: 7.3765 ± 0.0002 Å
• b: 7.5213 ± 0.0003 Å
• c: 12.1712 ± 0.0003 Å
• α: 97.744 ± 0.002°
• β: 92.657 ± 0.002°
• γ: 110.303 ± 0.001°
• Cell volume: 624.38 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No