Information card for entry 2227038

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5-fluoro-3-phenylsulfinyl-1-benzofuran
• Formula: C20 H12 Br F O2 S
• Calculated formula: C20 H12 Br F O2 S
• SMILES: Brc1ccc(c2c(S(=O)c3ccccc3)c3cc(F)ccc3o2)cc1
• Title of publication: 2-(4-Bromophenyl)-5-fluoro-3-phenylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2172
• a: 8.1361 ± 0.0004 Å
• b: 9.8237 ± 0.0005 Å
• c: 11.4093 ± 0.0005 Å
• α: 82.866 ± 0.003°
• β: 77.123 ± 0.003°
• γ: 69.155 ± 0.002°
• Cell volume: 829.78 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes