Information card for entry 2213904

Structure parameters

• Chemical name: 2,5-Dimethyl-3,4-bis(methylsulfanyl)-7-phenylbenzo[1,2-b:4,3-b']difuran
• Formula: C20 H18 O2 S2
• Calculated formula: C20 H18 O2 S2
• SMILES: S(c1c2c(oc1C)c(cc1oc(c(SC)c21)C)c1ccccc1)C
• Title of publication: 2,5-Dimethyl-3,4-bis(methylsulfanyl)-7-phenylbenzo[1,2-<i>b</i>:4,3-<i>b</i>']difuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2920 - o2921
• a: 10.0049 ± 0.0007 Å
• b: 7.8533 ± 0.0006 Å
• c: 21.88 ± 0.002 Å
• α: 90°
• β: 90.853 ± 0.001°
• γ: 90°
• Cell volume: 1719 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes