Information card for entry 8105253

Structure parameters

• Chemical name: 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl) sulfinyl)-1<i>H<i>-pyrazole-3-carboxamide tetrahydrofurandisolvate
• Formula: C16 H14 Cl2 F6 N4 O3 S
• Calculated formula: C16 H14 Cl2 F6 N4 O3 S
• Title of publication: The synthesis and crystal structure of 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxamide–tetrahydrofuran (1/1), C16H14N4Cl2F6O3S
• Authors of publication: Chen, Lianqing; Yang, Gengtao; Wu, Zhongda
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 671 - 673
• a: 10.927 ± 0.003 Å
• b: 13.542 ± 0.003 Å
• c: 15.744 ± 0.004 Å
• α: 90°
• β: 107.36 ± 0.004°
• γ: 90°
• Cell volume: 2223.6 ± 1 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No