Information card for entry 2222816

Structure parameters

• Chemical name: 5-Iodo-2-phenyl-3-phenylsulfinyl-1-benzofuran
• Formula: C20 H13 I O2 S
• Calculated formula: C20 H13 I O2 S
• SMILES: Ic1cc2c(S(=O)c3ccccc3)c(c3ccccc3)oc2cc1
• Title of publication: 5-Iodo-2-phenyl-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: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1809
• a: 9.3544 ± 0.0004 Å
• b: 9.7565 ± 0.0005 Å
• c: 10.2808 ± 0.0005 Å
• α: 113.381 ± 0.001°
• β: 92.64 ± 0.001°
• γ: 98.047 ± 0.001°
• Cell volume: 847.42 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0181
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes