Information card for entry 2233075

Structure parameters

• Chemical name: 5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4- carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
• Formula: C16 H11 Cl2 F3 N4 O S2
• Calculated formula: C16 H11 Cl2 F3 N4 O S2
• SMILES: Clc1cccc(Sc2n(nc(C(F)(F)F)c2C=NOCc2sc(Cl)nc2)C)c1
• Title of publication: 5-(3-Chlorophenylsulfanyl)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime
• Authors of publication: Dai, Hong; Li, Shuang; Luo, Kun-Peng; Fang, Jian-Xin; Shi, Yu-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o155
• a: 12.328 ± 0.003 Å
• b: 12.787 ± 0.003 Å
• c: 13.139 ± 0.003 Å
• α: 90°
• β: 110.16 ± 0.03°
• γ: 90°
• Cell volume: 1944.3 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes