Information card for entry 2234307

Structure parameters

• Chemical name: 1-(2,4-Dichlorophenyl)-5-(2-nitroanilino)-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C16 H9 Cl2 N5 O2
• Calculated formula: C16 H9 Cl2 N5 O2
• SMILES: Clc1cc(Cl)ccc1n1ncc(c1Nc1ccccc1N(=O)=O)C#N
• Title of publication: 1-(2,4-Dichlorophenyl)-5-(2-nitroanilino)-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Liu, Ju; Cai, Zhi-Qiang; Wang, Yang; Li, Chun-Yan; Xu, Li-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1142
• a: 13.878 ± 0.003 Å
• b: 13.475 ± 0.003 Å
• c: 17.421 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes