Information card for entry 4023766

Structure parameters

• Common name: T2O2-O2T2
• Chemical name: 2,2'-bithieno[3,2-b]thiophene 1,1,1',1'-tetraoxide
• Formula: C12 H6 O4 S4
• Calculated formula: C12 H6 O4 S4
• SMILES: c1cc2c(C=C(S2(=O)=O)C2=Cc3c(ccs3)S2(=O)=O)s1
• 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: 6.09905 ± 0.00015 Å
• b: 16.4375 ± 0.0006 Å
• c: 6.54633 ± 0.00018 Å
• α: 90°
• β: 102.879 ± 0.002°
• γ: 90°
• Cell volume: 639.78 ± 0.03 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: 0.0349
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No