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Information card for entry 1549286
Preview
| Coordinates | 1549286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [CoTptBuPhIO2][BArF4] |
|---|---|
| Formula | C71 H77 B2 Co F24 I N6 O6 S |
| Calculated formula | C71 H77 B2 Co F24 I N6 O6 S |
| SMILES | [I](=[O][Co]12[n]3n(ccc3C(C)(C)C)[BH](n3[n]1c(cc3)C(C)(C)C)n1[n]2c(cc1)C(C)(C)C)(=O)c1c(S(=O)(=O)C(C)(C)C)cccc1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.O1CCCC1.O(CC)CC |
| Title of publication | Isolable iodosylarene and iodoxyarene adducts of Co and their O-atom transfer and C-H activation reactivity. |
| Authors of publication | Hill, Ethan A.; Kelty, Margaret L.; Filatov, Alexander S.; Anderson, John S. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 4493 - 4499 |
| a | 13.018 ± 0.003 Å |
| b | 17.299 ± 0.004 Å |
| c | 19.933 ± 0.004 Å |
| α | 69.338 ± 0.004° |
| β | 77.588 ± 0.005° |
| γ | 78.279 ± 0.005° |
| Cell volume | 4062 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1946 |
| Weighted residual factors for all reflections included in the refinement | 0.199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228744 (current) | 2019-11-17 | cif/ Updating files of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 Original log message: Adding full bibliography for 1549282--1549287.cif. |
1549286.cif |
| 207437 | 2018-04-23 | cif/ Adding structures of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 via cif-deposit CGI script. |
1549286.cif |
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Users of the data should acknowledge the original authors of the
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