Information card for entry 1520537

Structure parameters

• Formula: C71 H56 B2 F20 N4 O2 S2
• Calculated formula: C71 H56 B2 F20 N4 O2 S2
• SMILES: c12c3cccc1c1cc4c(cc1[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[n]2sn3)c1c(cc2c3c5c(ccc3)ns[n]5[B](c2c1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C4(CCCCCCCC)CCCCCCCC.C(=O)(C)C.C(=O)(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: 14.5445 ± 0.0003 Å
• b: 22.7136 ± 0.0006 Å
• c: 19.7133 ± 0.0005 Å
• α: 90°
• β: 98.039 ± 0.002°
• γ: 90°
• Cell volume: 6448.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections: 0.2067
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9865
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No