Information card for entry 7107053

Structure parameters

• Formula: C23 H25 B2 Br6 N
• Calculated formula: C23 H25 B2 Br6 N
• SMILES: B([n]1c(cccc1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(Br)Br.[B](Br)(Br)(Br)[Br-]
• 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: 11.8539 ± 0.0002 Å
• b: 13.1384 ± 0.0003 Å
• c: 18.3488 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2857.67 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P c n n
• Hall space group symbol: -P 2ab 2c
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No