Information card for entry 4127546

Structure parameters

• Formula: C48 H52 B2 O10
• Calculated formula: C48 H52 B2 O10
• 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: 5.6393 ± 0.0004 Å
• b: 12.8559 ± 0.0008 Å
• c: 14.1348 ± 0.0009 Å
• α: 80.086 ± 0.003°
• β: 89.946 ± 0.003°
• γ: 85.751 ± 0.003°
• Cell volume: 1006.6 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No