Information card for entry 1520535

Structure parameters

• Formula: C41 H46 N4 S2
• Calculated formula: C41 H46 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: 24.1082 ± 0.0009 Å
• b: 18.137 ± 0.0007 Å
• c: 16.7624 ± 0.0007 Å
• α: 90°
• β: 106.002 ± 0.004°
• γ: 90°
• Cell volume: 7045.4 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.1513
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No