Information card for entry 2215624

Structure parameters

• Chemical name: 5-Amino-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carbonitrile
• Formula: C10 H5 Cl2 N5 O2
• Calculated formula: C10 H5 Cl2 N5 O2
• SMILES: Clc1cc(N(=O)=O)cc(Cl)c1n1nc(cc1N)C#N
• Title of publication: 5-Amino-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carbonitrile
• Authors of publication: Luo, Yi; Zhong, Ping; Hu, Maolin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4077 - o4077
• a: 13.1756 ± 0.0013 Å
• b: 10.5514 ± 0.0013 Å
• c: 18.0297 ± 0.0019 Å
• α: 90°
• β: 91.356 ± 0.003°
• γ: 90°
• Cell volume: 2505.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes