Information card for entry 2210076

Structure parameters

• Chemical name: 2,4,7-Trimethyl-3,8-bis(methylsulfanyl)benzo[1,2-b:5,6-b']difuran
• Formula: C15 H16 O2 S2
• Calculated formula: C15 H16 O2 S2
• SMILES: S(c1c(oc2c1c(cc1oc(c(SC)c21)C)C)C)C
• Title of publication: 2,4,7-Trimethyl-3,8-bis(methylsulfanyl)benzo[1,2-<i>b</i>:5,6<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: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3936 - o3937
• a: 7.7512 ± 0.0006 Å
• b: 9.8886 ± 0.0008 Å
• c: 10.6471 ± 0.0009 Å
• α: 72.28 ± 0.008°
• β: 71.435 ± 0.008°
• γ: 74.554 ± 0.007°
• Cell volume: 723.83 ± 0.11 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: 0.1098
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes