Information card for entry 4127547

Structure parameters

• Formula: C68.99 H46.97 B4 F20 O8.5 S4.5
• Calculated formula: C68.99 H46.97 B4 F20 O8.495 S4.495
• 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: 14.7128 ± 0.0005 Å
• b: 14.9182 ± 0.0005 Å
• c: 16.4821 ± 0.0006 Å
• α: 74.5203 ± 0.0018°
• β: 87.2248 ± 0.0019°
• γ: 86.8565 ± 0.0018°
• Cell volume: 3479 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No