Information card for entry 8105256

Structure parameters

• Formula: C22 H15 Cl2 F6 N3 O4 S
• Calculated formula: C22 H15 Cl2 F6 N3 O4 S
• Title of publication: The synthesis and crystal structure of ethyl (E)-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-((2-methoxybenzylidene)amino)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxylate, C22H15N3Cl2F6O4S
• Authors of publication: Chen, Lianqing; Zhang, Long; Tang, Chenglong; Wu, Zhongda
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 681 - 684
• a: 13.6099 ± 0.001 Å
• b: 12.0571 ± 0.0009 Å
• c: 16.2351 ± 0.0013 Å
• α: 90°
• β: 112.714 ± 0.002°
• γ: 90°
• Cell volume: 2457.5 ± 0.3 ų
• Cell temperature: 150.01 K
• Ambient diffraction temperature: 150.01 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: 0.0664
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No