Information card for entry 2207668

Structure parameters

• Chemical name: 1-(4-Bromo-2-fluorophenyl)-3-trifluoromethyl-1H-pyrazol-5-yl benzenesulfonate
• Formula: C16 H9 Br F4 N2 O3 S
• Calculated formula: C16 H9 Br F4 N2 O3 S
• SMILES: Brc1ccc(c(c1)F)n1nc(cc1OS(=O)(=O)c1ccccc1)C(F)(F)F
• Title of publication: 1-(4-Bromo-2-fluorophenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-5-yl benzenesulfonate
• Authors of publication: Duan, Xue-Min; Fan, Mei-Lian; Zheng, Peng-Wu; Li, Jiang-Sheng; Huang, Peng-Mian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4266 - o4267
• a: 19.74 ± 0.004 Å
• b: 9.5361 ± 0.0018 Å
• c: 9.723 ± 0.0018 Å
• α: 90°
• β: 101.699 ± 0.003°
• γ: 90°
• Cell volume: 1792.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.121
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes