Information card for entry 2209003

Structure parameters

• Chemical name: 2,2'-Dimethyl-3,3'-bis(methylsulfanyl)-5,5'-bis(1-benzofuran)
• Formula: C20 H18 O2 S2
• Calculated formula: C20 H18 O2 S2
• SMILES: S(c1c(oc2ccc(cc12)c1ccc2oc(c(SC)c2c1)C)C)C
• Title of publication: 2,2'-Dimethyl-3,3'-bis(methylsulfanyl)-5,5'-bis(1-benzofuran)
• Authors of publication: Choi, Hong Dae; Kang, Byoung Won; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2092 - o2094
• a: 7.83 ± 0.004 Å
• b: 8.695 ± 0.003 Å
• c: 14.046 ± 0.006 Å
• α: 78.37 ± 0.03°
• β: 73.94 ± 0.04°
• γ: 76.38 ± 0.03°
• Cell volume: 883.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2267
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes