Information card for entry 2207582

Structure parameters

• Chemical name: 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- 4-(trifluoromethylsulfanyl)-1H-pyrazole-3-carbonitrile
• Formula: C12 H4 Cl2 F6 N4 S
• Calculated formula: C12 H4 Cl2 F6 N4 S
• Title of publication: 5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)-1<i>H</i>-pyrazole-3-carbonitrile
• Authors of publication: Tang, Riyuan; Zhong, Ping; Lin, Qiulian; Hu, Maolin; Shi, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4374 - o4375
• a: 10.7801 ± 0.0008 Å
• b: 12.7006 ± 0.0009 Å
• c: 12.1039 ± 0.0009 Å
• α: 90°
• β: 96.973 ± 0.001°
• γ: 90°
• Cell volume: 1644.9 ± 0.2 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: 0.0527
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No