Information card for entry 2207969

Structure parameters

• Chemical name: 1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl 2-chlorobenzoate
• Formula: C17 H8 Cl3 F3 N2 O2
• Calculated formula: C17 H8 Cl3 F3 N2 O2
• SMILES: Clc1cc(n2nc(C(F)(F)F)cc2OC(=O)c2ccccc2Cl)cc(Cl)c1
• Title of publication: 1-(3,5-Dichlorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-5-yl 2-chlorobenzoate
• Authors of publication: Fan, Mei-Lian; Tao, Li; Sun, Cheng-Gao; Huang, Cai-Juan; Chao, Zi-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o505 - o507
• a: 8.06 ± 0.003 Å
• b: 19.531 ± 0.006 Å
• c: 21.868 ± 0.007 Å
• α: 90°
• β: 90.512 ± 0.006°
• γ: 90°
• Cell volume: 3442 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.1024
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes