Information card for entry 7205545

Structure parameters

• Formula: C87 H84 S20
• Calculated formula: C87 H84 S20
• SMILES: c1(c2c(c(s1)c1sc(cc1)c1sc(cc1)c1sc(cc1CCCCCC)C)SC(S2)=C1Sc2c(c(c3ccc(s3)c3sc(cc3)c3sc(cc3CCCCCC)C)sc2c2sc(cc2)c2sc(cc2)c2sc(cc2CCCCCC)C)S1)c1sc(cc1)c1sc(cc1)c1sc(cc1CCCCCC)C.C(=S)=S
• 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: 11.7929 ± 0.0002 Å
• b: 12.7339 ± 0.0003 Å
• c: 15.5721 ± 0.0004 Å
• α: 82.895 ± 0.001°
• β: 74.031 ± 0.002°
• γ: 66.263 ± 0.002°
• Cell volume: 2057.8 ± 0.09 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: 0.0702
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No