Information card for entry 1520539

Structure parameters

• Chemical name: 6,6-dimethyl-8-octyl-3-(5-octylthiophen-2-yl)-6H-5,9-dithia-4,5al4-diaza-6l4-boracyclopenta[e]acenaphthylene
• Formula: C32 H45 B N2 S3
• Calculated formula: C32 H45 B N2 S3
• SMILES: s1nc2c3[n]1[B](c1c(sc(c1)CCCCCCCC)c3ccc2c1sc(cc1)CCCCCCCC)(C)C
• Title of publication: Enhancing electron affinity and tuning band gap in donor‒acceptor organic semiconductors by benzothiadiazole directed C‒H borylation
• Authors of publication: Crossley, D. L.; Cade, I. A.; Clark, E. R.; Escande, A.; Humphries, M. J.; King, S. M.; Vitorica-Yrezabal, I.; Ingleson, M. J.; Turner, M. L.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5144
• a: 6.524 ± 0.0006 Å
• b: 13.6675 ± 0.0011 Å
• c: 18.0034 ± 0.0017 Å
• α: 98.64 ± 0.007°
• β: 95.792 ± 0.008°
• γ: 101.67 ± 0.008°
• Cell volume: 1539.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No