Information card for entry 2224827

Structure parameters

• Chemical name: 2-(4-Fluorophenyl)-5-iodo-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 F I O2 S
• Calculated formula: C15 H10 F I O2 S
• SMILES: Ic1cc2c(S(=O)C)c(c3ccc(F)cc3)oc2cc1
• Title of publication: 2-(4-Fluorophenyl)-5-iodo-3-methylsulfinyl-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: 1
• Pages of publication: o44
• a: 8.1045 ± 0.0002 Å
• b: 8.2699 ± 0.0002 Å
• c: 11.0999 ± 0.0003 Å
• α: 94.538 ± 0.001°
• β: 91.118 ± 0.001°
• γ: 111.982 ± 0.001°
• Cell volume: 686.73 ± 0.03 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: 0.0183
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes