Information card for entry 7107047

Structure parameters

• Formula: C22 H28 B Br3 N2
• Calculated formula: C22 H28 B Br3 N2
• SMILES: Br[B](Br)(Br)=C1N(c2c(C)cc(cc2C)C)CCCN1c1c(cc(cc1C)C)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: 8.2731 ± 0.0001 Å
• b: 16.7816 ± 0.0002 Å
• c: 16.7028 ± 0.0003 Å
• α: 90°
• β: 92.0275 ± 0.0006°
• γ: 90°
• Cell volume: 2317.5 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No