Information card for entry 7205544

Structure parameters

• Formula: C43 H42 O S9
• Calculated formula: C43 H42 O S9
• SMILES: C1(=O)Sc2c(c(c3ccc(c4ccc(c5c(cc(C)s5)CCCCCC)s4)s3)sc2c2ccc(c3ccc(c4c(cc(C)s4)CCCCCC)s3)s2)S1
• Title of publication: Electronic, redox and charge transport properties of an unusual hybrid structure: a bis(septithiophene) bridged by a fused tetrathiafulvalene (TTF)
• Authors of publication: Wright, Iain A.; Skabara, Peter J.; Forgie, John C.; Kanibolotsky, Alexander L.; González, Blanca; Coles, Simon J.; Gambino, Salvatore; Samuel, Ifor D. W.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 1462
• a: 18.4493 ± 0.0018 Å
• b: 16.6052 ± 0.0016 Å
• c: 14.1055 ± 0.0012 Å
• α: 90°
• β: 99.196 ± 0.004°
• γ: 90°
• Cell volume: 4265.7 ± 0.7 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: 0.2375
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.2442
• Weighted residual factors for all reflections included in the refinement: 0.2903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No