Information card for entry 2210682

Structure parameters

• Chemical name: 5-(4-Bromophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
• Formula: C21 H15 Br O S
• Calculated formula: C21 H15 Br O S
• SMILES: Brc1ccc(cc1)c1ccc2oc(c(SC)c2c1)c1ccccc1
• Title of publication: 5-(4-Bromophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Woo, Hyun Mi; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4708 - o4709
• a: 7.7452 ± 0.0005 Å
• b: 9.2404 ± 0.0006 Å
• c: 12.6789 ± 0.0009 Å
• α: 101.476 ± 0.001°
• β: 107.091 ± 0.001°
• γ: 90.929 ± 0.001°
• Cell volume: 847.3 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes