Information card for entry 4123702

Structure parameters

• Formula: C34 H31 B
• Calculated formula: C34 H31 B
• SMILES: c12c3c4cc(cc3ccc1cccc2cc4)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene.
• Authors of publication: Ji, Lei; Edkins, Robert M.; Lorbach, Andreas; Krummenacher, Ivo; Brückner, Charlotte; Eichhorn, Antonius; Braunschweig, Holger; Engels, Bernd; Low, Paul J.; Marder, Todd B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 21
• Pages of publication: 6750 - 6753
• a: 12.335 ± 0.003 Å
• b: 8.8033 ± 0.0018 Å
• c: 23.422 ± 0.005 Å
• α: 90°
• β: 93.884 ± 0.006°
• γ: 90°
• Cell volume: 2537.5 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0954
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No