Information card for entry 8105829

Structure parameters

• Chemical name: 1-(2,6-Dichloro-4-trifluoromethyl-phenyl)-5-(3-methoxy-benzylamino)-4- trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile
• Formula: C20 H12 Cl2 F6 N4 O2 S
• Calculated formula: C20 H12 Cl2 F6 N4 O2 S
• Title of publication: Synthesis and crystal structure of 1-(2,6-dichloro-4-trifluoromethyl-phenyl)-5-(3-methoxy-benzylamino)-4-trifluoromethanesulfinyl-1H-pyrazole-3-carbonitrile, C20H12N4Cl2F6O2S
• Authors of publication: Chen, Lianqing; Wu, Zhongda
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 715 - 717
• a: 8.581 ± 0.003 Å
• b: 10.967 ± 0.004 Å
• c: 13.802 ± 0.005 Å
• α: 106.287 ± 0.004°
• β: 105.505 ± 0.004°
• γ: 101.592 ± 0.004°
• Cell volume: 1146.7 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0618
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No