Information card for entry 2226827

Structure parameters

• Chemical name: 3-Ethylsulfanyl-2,5-diphenyl-1-benzofuran
• Formula: C22 H18 O S
• Calculated formula: C22 H18 O S
• SMILES: S(c1c2cc(ccc2oc1c1ccccc1)c1ccccc1)CC
• Title of publication: 3-Ethylsulfanyl-2,5-diphenyl-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: o2081
• a: 10.4968 ± 0.0003 Å
• b: 7.2025 ± 0.0002 Å
• c: 12.0783 ± 0.0003 Å
• α: 90°
• β: 112.474 ± 0.001°
• γ: 90°
• Cell volume: 843.81 ± 0.04 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes