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Information card for entry 1566999
Preview
| Coordinates | 1566999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 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 | 0.0651 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287939 (current) | 2023-12-01 | cif/ Corrected several different data names in multiple entries. |
1566999.cif |
| 276596 | 2022-07-06 | cif/ Updating files of 1566998, 1566999, 1567000 Original log message: Adding full bibliography for 1566998--1567000.cif. |
1566999.cif |
| 275559 | 2022-05-20 | cif/ Adding structures of 1566998, 1566999, 1567000 via cif-deposit CGI script. |
1566999.cif |
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Users of the data should acknowledge the original authors of the
structural data.