Information card for entry 4123705

Structure parameters

• Formula: C54 H54 B2 Cl6
• Calculated formula: C54 H54 B2 Cl6
• SMILES: B(c1cc2c3c(ccc4cc(B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)cc(cc2)c34)c1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 8.3467 ± 0.0019 Å
• b: 10.442 ± 0.002 Å
• c: 14.843 ± 0.003 Å
• α: 109.364 ± 0.006°
• β: 94.604 ± 0.007°
• γ: 92.908 ± 0.007°
• Cell volume: 1212.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1537
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No