Information card for entry 4000877

Structure parameters

• Formula: C50 H76 O4 S4
• Calculated formula: C50 H76 O4 S4
• SMILES: CCCCCCCCCCCCCCCCc1c(sc2c1sc(c2CCCCCCCCCCCCCCCC)c1scc2c1OCCO2)c1scc2c1OCCO2
• Title of publication: Synthesis and Electropolymerization of Hexadecyl Functionalized Bithiophene and Thieno[3,2-b]thiophene End-Capped with EDOT and EDTT Units
• Authors of publication: McEntee, Greg J.; Skabara, Peter J.; Vilela, Filipe; Tierney, Steven; Samuel, Ifor D. W.; Gambino, Salvatore; Coles, Simon J.; Hursthouse, Michael B.; Harrington, Ross W.; Clegg, William
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 3000
• a: 23.515 ± 0.019 Å
• b: 4.611 ± 0.004 Å
• c: 21.347 ± 0.018 Å
• α: 90°
• β: 90.744 ± 0.009°
• γ: 90°
• Cell volume: 2314 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2312
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3058
• Weighted residual factors for all reflections included in the refinement: 0.37
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.6941 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No