Information card for entry 1520538

Structure parameters

• Formula: C42 H49 B N2 S3
• Calculated formula: C42 H49 B N2 S3
• SMILES: CCCCCCCCc1cc2c(c3c4c(c(cc3)c3ccc(CCCCCCCC)s3)ns[n]4[B]2(c2ccccc2)c2ccccc2)s1
• 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: 6.3487 ± 0.0006 Å
• b: 16.1168 ± 0.0015 Å
• c: 19.3671 ± 0.0017 Å
• α: 74.649 ± 0.008°
• β: 85.857 ± 0.008°
• γ: 83.373 ± 0.008°
• Cell volume: 1896.4 ± 0.3 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 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: 0.1482
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections: 0.3498
• Weighted residual factors for significantly intense reflections: 0.3212
• Weighted residual factors for all reflections included in the refinement: 0.3498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9336
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No