Information card for entry 1513095

Structure parameters

• Formula: C30 H40 S8
• Calculated formula: C30 H40 S8
• SMILES: CCCCSc1c(/C=C/c2sc3c(c2SCCCC)scc3SCCCC)sc2c1scc2SCCCC
• Title of publication: Tuning the Electronic Properties of Poly(thienothiophene vinylene)s via Alkylsulfanyl and Alkylsulfonyl Substituents
• Authors of publication: Schneider, Julia A.; Dadvand, Afshin; Wen, Wen; Perepichka, Dmitrii F.
• Journal of publication: Macromolecules
• Year of publication: 2013
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9231
• a: 6.6801 ± 0.0003 Å
• b: 11.517 ± 0.0004 Å
• c: 11.5244 ± 0.0005 Å
• α: 99.111 ± 0.002°
• β: 105.013 ± 0.002°
• γ: 101.559 ± 0.002°
• Cell volume: 818.02 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0475
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No