Information card for entry 2235523

Structure parameters

• Chemical name: <i>N</i>'-[1-(4-Chlorophenyl)ethylidene]-5-methyl-1-(4-nitrophenyl)-1<i>H</i>- 1,2,3-triazole-4-carbohydrazide
• Formula: C18 H15 Cl N6 O3
• Calculated formula: C18 H15 Cl N6 O3
• SMILES: Clc1ccc(cc1)/C(=N/NC(=O)c1nnn(c1C)c1ccc(N(=O)=O)cc1)C
• Title of publication: <i>N</i>'-[1-(4-Chlorophenyl)ethylidene]-5-methyl-1-(4-nitrophenyl)-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nitinchandra; Kalluraya, Balakrishna; Shetty, Shobhitha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2164
• a: 8.6603 ± 0.0001 Å
• b: 10.2844 ± 0.0001 Å
• c: 10.4033 ± 0.0001 Å
• α: 83.816 ± 0.001°
• β: 81.402 ± 0.001°
• γ: 76.373 ± 0.001°
• Cell volume: 887.839 ± 0.016 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0504
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes