Information card for entry 2204973

Structure parameters

• Chemical name: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(dimethylsulfonyl)amino]- 1H-pyrazole-3-carbonitrile
• Formula: C13 H9 Cl2 F3 N4 O4 S2
• Calculated formula: C13 H9 Cl2 F3 N4 O4 S2
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1N(S(=O)(=O)C)S(=O)(=O)C)C#N
• Title of publication: 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-[(dimethylsulfonyl)amino]-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Yang, Zhi-Ping; Zhong, Ping; Hu, Mao-Lin; Li, Shu-Yan; Tang, Ri-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o116 - o117
• a: 8.4681 ± 0.0007 Å
• b: 8.9652 ± 0.0008 Å
• c: 14.3497 ± 0.0012 Å
• α: 75.198 ± 0.002°
• β: 87.918 ± 0.001°
• γ: 65.395 ± 0.001°
• Cell volume: 954.57 ± 0.14 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: 0.0538
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes