Information card for entry 7107054

Structure parameters

• Formula: C29 H29 Al B Cl4 N O2
• Calculated formula: C29 H29 Al B Cl4 N O2
• SMILES: Cl[Al](Cl)(Cl)[Cl-].O1c2ccccc2OB1[n+]1c(c2c(C)cc(C)cc2C)cccc1c1c(C)cc(cc1C)C
• 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: 9.2145 ± 0.0003 Å
• b: 12.0905 ± 0.0004 Å
• c: 14.8659 ± 0.0005 Å
• α: 105.339 ± 0.0012°
• β: 107.565 ± 0.0013°
• γ: 93.3676 ± 0.0013°
• Cell volume: 1505.32 ± 0.09 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: 0.0669
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections: 0.1781
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No