Information card for entry 8105867

Structure parameters

• Chemical name: 5-amino-1-(2,6-dichloro-4-trifluoromethyl-phenyl)-4-trifluoromethanesulfinyl- 1<i>H</i>-pyrazole-3-carboxylic acid cyclohexyl ester
• Formula: C18 H15 Cl2 F6 N3 O3 S
• Calculated formula: C18 H15 Cl2 F6 N3 O3 S
• Title of publication: The synthysis and crystal structure of cyclohexyl 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazole-3-carboxylate, C18H15N3Cl2F6O3S
• Authors of publication: Chen, Lianqing; Wei, Xiaoshan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 839 - 841
• a: 5.6682 ± 0.0007 Å
• b: 31.13 ± 0.004 Å
• c: 12.2829 ± 0.0016 Å
• α: 90°
• β: 98.328 ± 0.002°
• γ: 90°
• Cell volume: 2144.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No