Information card for entry 4023764

Structure parameters

• Common name: 2,2'-bithieno[3,2-b]thiophene 1,1-dioxide
• Chemical name: 2,2'-bithieno[3,2-b]thiophene 1,1-dioxide
• Formula: C12 H6 O2 S4
• Calculated formula: C12 H6 O2 S4
• SMILES: s1ccc2S(=O)(=O)C(=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: 6.47964 ± 0.00012 Å
• b: 18.7937 ± 0.0004 Å
• c: 10.00904 ± 0.00018 Å
• α: 90°
• β: 101.789 ± 0.001°
• γ: 90°
• Cell volume: 1193.15 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No