Information card for entry 2209540

Structure parameters

• Chemical name: 2,6-Dimethyl-3,7-bis(methylsulfanyl)benzo[1,2-b:4,5-b']difuran
• Formula: C14 H14 O2 S2
• Calculated formula: C14 H14 O2 S2
• SMILES: CSc1c(C)oc2c1cc1oc(c(c1c2)SC)C
• Title of publication: 2,6-Dimethyl-3,7-bis(methylsulfanyl)benzo[1,2-<i>b</i>:4,5-<i>b</i>']difuran
• Authors of publication: Choi, Hong Dae; Jang, Ji Bong; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2828 - o2829
• a: 5.2073 ± 0.0005 Å
• b: 8.2548 ± 0.0006 Å
• c: 8.5234 ± 0.0006 Å
• α: 105.616 ± 0.006°
• β: 98.69 ± 0.007°
• γ: 103.564 ± 0.006°
• Cell volume: 333.91 ± 0.05 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: 0.0604
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes