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Information card for entry 1566998
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Coordinates | 1566998.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Mesitylphenylchloronium tetra(3,5-ditrifluoromethylphenyl)borate |
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Formula | C47 H28 B Cl F24 |
Calculated formula | C47 H28 B Cl 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 | 12.4688 ± 0.0008 Å |
b | 12.8052 ± 0.0007 Å |
c | 15.4127 ± 0.0008 Å |
α | 79.663 ± 0.005° |
β | 83.931 ± 0.005° |
γ | 69.083 ± 0.005° |
Cell volume | 2259.1 ± 0.2 Å3 |
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 | 0.0737 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.1671 |
Weighted residual factors for all reflections included in the refinement | 0.1801 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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