Information card for entry 2208030

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenylsulfonamido)- 1H-pyrazole-3-carbonitrile
• Formula: C18 H11 Cl2 F3 N4 O2 S
• Calculated formula: C18 H11 Cl2 F3 N4 O2 S
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NS(=O)(=O)c1ccc(cc1)C)C#N
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenylsulfonamido)-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: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o513 - o515
• a: 9.4636 ± 0.001 Å
• b: 10.0256 ± 0.0011 Å
• c: 11.6641 ± 0.0013 Å
• α: 102.699 ± 0.002°
• β: 102.171 ± 0.002°
• γ: 102.984 ± 0.002°
• Cell volume: 1011.81 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.1994
• 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