Information card for entry 2207199

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(phenylacetamido)-1H-pyrazole- 3-carbonitrile
• Formula: C19 H11 Cl2 F3 N4 O
• Calculated formula: C19 H11 Cl2 F3 N4 O
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=O)Cc1ccccc1)C#N
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(phenylacetamido)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhang, Xiao-Hong; Chen, Jie-Zhi; Zhong, Ping; Xiao, Hong-Ping; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3676 - o3678
• a: 15.302 ± 0.008 Å
• b: 8.604 ± 0.005 Å
• c: 14.872 ± 0.008 Å
• α: 90°
• β: 90.25 ± 0.01°
• γ: 90°
• Cell volume: 1958 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes