Information card for entry 7107051

Structure parameters

• Formula: C50 H61 Al2 B2 Br12 F N4
• Calculated formula: C50 H61 Al2 B2 Br12 F N4
• SMILES: BrB(Br)C1=[N+](c2c(cc(cc2C)C)C)CCCN1c1c(cc(cc1C)C)C.[Br-][Al](Br)(Br)Br.Fc1ccccc1
• Title of publication: Modelling fundamental arene-borane contacts: spontaneous formation of a dibromoborenium cation driven by interaction between a borane Lewis acid and an arene p system
• Authors of publication: Hassanatu B. Mansaray; Alexander D.R. Rowe; Nicholas Phillips; Jochen Niemeyer; Michael Kelly; David A. Addy; Joshua I. Bates; Simon Aldridge
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12295
• a: 14.9451 ± 0.0002 Å
• b: 15.0835 ± 0.0002 Å
• c: 15.2202 ± 0.0002 Å
• α: 100.901 ± 0.0005°
• β: 95.1777 ± 0.0005°
• γ: 105.988 ± 0.0005°
• Cell volume: 3201.74 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9449
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No