Information card for entry 2206972

Structure parameters

• Chemical name: 5-(2,4-Dichlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 1H-pyrazole-3-carbonitrile
• Formula: C18 H7 Cl4 F3 N4 O
• Calculated formula: C18 H7 Cl4 F3 N4 O
• SMILES: Clc1c(n2nc(cc2NC(=O)c2c(Cl)cc(Cl)cc2)C#N)c(Cl)cc(C(F)(F)F)c1
• Title of publication: 5-(2,4-Dichlorobenzamido)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Zhong, Ping; Zhang, Xiao-Hong; Xiao, Hong-Ping; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3110 - o3111
• a: 7.776 ± 0.0011 Å
• b: 16.453 ± 0.0016 Å
• c: 16.622 ± 0.0016 Å
• α: 90°
• β: 99.31 ± 0.03°
• γ: 90°
• Cell volume: 2098.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2336
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes