Information card for entry 4023765

Structure parameters

• Chemical name: [2,2']Bi[thieno[3,2-b]thiophenyl] 4,4-dioxide
• Formula: C12 H6 O2 S4
• Calculated formula: C12 H6 O2 S4
• SMILES: S1(=O)(=O)C=Cc2sc(cc12)c1sc2c(scc2)c1
• Title of publication: Regiochemical Effects of Sulfur Oxidation on the Electronic and Solid-State Properties of Planarized Oligothiophenes Containing Thieno[3,2-b]thiophene Units
• Authors of publication: Lidaris San Miguel; Adam J. Matzger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7882 - 7888
• a: 8.4033 ± 0.0006 Å
• b: 10.5626 ± 0.0008 Å
• c: 13.6778 ± 0.0012 Å
• α: 90°
• β: 93.253 ± 0.005°
• γ: 90°
• Cell volume: 1212.1 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No