Information card for entry 8105970

Structure parameters

• Chemical name: 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfonyl)-<i>H<i>-pyrazole-3-carboxamide
• Formula: C12 H6 Cl2 F6 N4 O3 S
• Calculated formula: C12 H6 Cl2 F6 N4 O3 S
• Title of publication: The crystal structure of 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfonyl)-1H-pyrazole-3-carboxamide, C12H6N4Cl2F6O3S
• Authors of publication: Chen, Lianqing; Tian, Lijun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 6
• Pages of publication: 1177 - 1179
• a: 18.734 ± 0.001 Å
• b: 9.401 ± 0.001 Å
• c: 19.233 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3387.3 ± 0.4 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No