Information card for entry 2209539

Structure parameters

• Chemical name: 2,5-Dimethyl-3,4-bis(methylsulfanyl)benzo[1,2-b:4,3-b']difuran
• Formula: C14 H14 O2 S2
• Calculated formula: C14 H14 O2 S2
• SMILES: CSc1c(C)oc2c1c1c(cc2)oc(c1SC)C
• Title of publication: 2,5-Dimethyl-3,4-bis(methylsulfanyl)benzo[1,2-<i>b</i>:4,3-<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: o2722 - o2724
• a: 18.106 ± 0.006 Å
• b: 8.936 ± 0.003 Å
• c: 9.3 ± 0.003 Å
• α: 90°
• β: 117.6 ± 0.03°
• γ: 90°
• Cell volume: 1333.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes