Information card for entry 1505730

Structure parameters

• Formula: C30 H32 S11
• Calculated formula: C30 H32 S11
• SMILES: CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(S2)Sc2c(S3)c(sc2c2cccs2)c2cccs2)S1
• Title of publication: Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems.
• Authors of publication: Berridge, Rory; Skabara, Peter J.; Pozo-Gonzalo, Cristina; Kanibolotsky, Alexander; Lohr, Jan; McDouall, Joseph J. W.; McInnes, Eric J. L.; Wolowska, Joanna; Winder, Christoph; Sariciftci, N. Serdar; Harrington, Ross W.; Clegg, William
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 7
• Pages of publication: 3140 - 3152
• a: 20.392 ± 0.003 Å
• b: 41.473 ± 0.006 Å
• c: 8.0801 ± 0.0012 Å
• α: 90°
• β: 90.08 ± 0.003°
• γ: 90°
• Cell volume: 6833.5 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.686 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No