Information card for entry 1566999

Structure parameters

• Chemical name: Mesitylphenylbromonium tetra(3,5-ditrifluoromethylphenyl)borate
• Formula: C47 H28 B Br F24
• Calculated formula: C47 H28 B Br F24
• Title of publication: Orbital analysis of bonding in diarylhalonium salts and relevance to periodic trends in structure and reactivity.
• Authors of publication: Karandikar, Shubhendu S.; Bhattacharjee, Avik; Metze, Bryan E.; Javaly, Nicole; Valente, Edward J.; McCormick, Theresa M.; Stuart, David R.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6532 - 6540
• a: 12.4957 ± 0.0007 Å
• b: 12.7882 ± 0.0009 Å
• c: 15.4855 ± 0.0008 Å
• α: 79.453 ± 0.005°
• β: 83.941 ± 0.005°
• γ: 69.043 ± 0.006°
• Cell volume: 2269.6 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No