Information card for entry 7043011

Structure parameters

• Formula: C22 H23 B Br2 Cl6 N P
• Calculated formula: C22 H23 B Br2 Cl6 N P
• SMILES: [BH]1(Br)[N](c2c([P+]1(c1ccccc1)c1ccccc1)cccc2)(C)C.[Br-].ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
• Authors of publication: Hill, Anthony; Ward, Jas S.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.6204 ± 0.0002 Å
• b: 14.088 ± 0.0003 Å
• c: 14.7554 ± 0.0003 Å
• α: 90°
• β: 109.011 ± 0.0015°
• γ: 90°
• Cell volume: 2873.42 ± 0.1 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9651
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No