Information card for entry 2234302

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5-iodo-3-phenylsulfinyl-1-benzofuran
• Formula: C20 H12 F I O2 S
• Calculated formula: C20 H12 F I O2 S
• SMILES: Ic1cc2c(S(=O)c3ccccc3)c(oc2cc1)c1ccc(F)cc1
• Title of publication: 2-(4-Fluorophenyl)-5-iodo-3-phenylsulfinyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1237
• a: 8.1771 ± 0.0002 Å
• b: 9.8877 ± 0.0002 Å
• c: 11.8423 ± 0.0003 Å
• α: 103.108 ± 0.001°
• β: 90.872 ± 0.001°
• γ: 111.546 ± 0.001°
• Cell volume: 862.23 ± 0.04 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: 0.026
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes