Information card for entry 4000878

Structure parameters

• Formula: C50 H76 S8
• Calculated formula: C50 H76 S8
• SMILES: CCCCCCCCCCCCCCCCc1c(sc2c1sc(c2CCCCCCCCCCCCCCCC)c1scc2c1SCCS2)c1scc2c1SCCS2
• 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: 7.1255 ± 0.0001 Å
• b: 11.4922 ± 0.0002 Å
• c: 16.5104 ± 0.0003 Å
• α: 71.958 ± 0.001°
• β: 83.543 ± 0.001°
• γ: 82.168 ± 0.001°
• Cell volume: 1269.98 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No