Information card for entry 1520540

Structure parameters

• Chemical name: 6,6-dibromo-8-octyl-3-(5-octylthiophen-2-yl)-6H-5,9-dithia-4,5al4-diaza-6l4-boracyclopenta[e]acenaphthylene
• Formula: C30 H39 B Br2 N2 S3
• Calculated formula: C30 H39 B Br2 N2 S3
• SMILES: Br[B]1(Br)[n]2snc3c2c(ccc3c2sc(CCCCCCCC)cc2)c2c1cc(s2)CCCCCCCC
• 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: 10.2773 ± 0.0004 Å
• b: 12.1331 ± 0.0004 Å
• c: 14.8059 ± 0.0004 Å
• α: 65.908 ± 0.002°
• β: 79.793 ± 0.002°
• γ: 68.09 ± 0.002°
• Cell volume: 1563 ± 0.1 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections: 0.1739
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9579
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No