Information card for entry 2205459

Structure parameters

• Chemical name: 5-(2-Chlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1H-pyrazole-3-carbonitrile
• Formula: C18 H8 Cl3 F3 N4 O
• Calculated formula: C18 H8 Cl3 F3 N4 O
• SMILES: n1c(cc(NC(=O)c2c(Cl)cccc2)n1c1c(Cl)cc(C(F)(F)F)cc1Cl)C#N
• Title of publication: 5-(2-Chlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Xiaohong,Zhang; Ping, Zhong; Zhiping, Yang; Maolin, Hu; Hongping, Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o806 - o807
• a: 10.3133 ± 0.0008 Å
• b: 22.7193 ± 0.0018 Å
• c: 8.5237 ± 0.0007 Å
• α: 90°
• β: 104.58 ± 0.001°
• γ: 90°
• Cell volume: 1932.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes