Information card for entry 7205556

Structure parameters

• Formula: C44 H56 N2 S6
• Calculated formula: C44 H56 N2 S6
• SMILES: c1(nc2c(cc3c(c2)sc(c2c(c4c(c(cs4)CCCCCC)s2)CCCCCC)n3)s1)c1c(c2c(c(cs2)CCCCCC)s1)CCCCCC
• Title of publication: Self-assembly and charge transport properties of a benzobisthiazole end-capped with dihexyl thienothiophene units
• Authors of publication: McEntee, Greg J.; Vilela, Filipe; Skabara, Peter J.; Anthopoulos, Thomas D.; Labram, John G.; Tierney, Steve; Harrington, Ross W.; Clegg, William
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2011
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 2091
• a: 13.18 ± 0.008 Å
• b: 21.194 ± 0.013 Å
• c: 7.735 ± 0.005 Å
• α: 90°
• β: 95.299 ± 0.007°
• γ: 90°
• Cell volume: 2151 ± 2 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: 0.0723
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No