Information card for entry 4127545

Structure parameters

• Formula: C48 H40 B2
• Calculated formula: C48 H40 B2
• SMILES: B1(c2c3c(C=C1c1ccccc1)c1cccc4B(C(c5ccccc5)=Cc(c3ccc2)c14)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Tunable Low-LUMO Boron-Doped Polycyclic Aromatic Hydrocarbons by General One-Pot C-H Borylations.
• Authors of publication: Farrell, Jeffrey M.; Mützel, Carina; Bialas, David; Rudolf, Maximilian; Menekse, Kaan; Krause, Ana-Maria; Stolte, Matthias; Würthner, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 9096 - 9104
• a: 9.4061 ± 0.0005 Å
• b: 11.8145 ± 0.0007 Å
• c: 15.8718 ± 0.0009 Å
• α: 90°
• β: 95.27 ± 0.002°
• γ: 90°
• Cell volume: 1756.35 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No