Information card for entry 1520536

Structure parameters

• Formula: C65 H64 B2 N4 S2
• Calculated formula: C65 H64 B2 N4 S2
• 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: 41.594 ± 0.0009 Å
• b: 41.594 ± 0.0009 Å
• c: 13.1413 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22735.2 ± 1.2 ų
• Cell temperature: 149.99 ± 0.19 K
• Ambient diffraction temperature: 149.99 ± 0.19 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.1619
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No