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Information card for entry 1549285
Preview
| Coordinates | 1549285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [CoTpAd,MePhIO][BArF4] |
|---|---|
| Formula | C84.5 H84 B2 Cl Co F24 I N6 O3 S |
| Calculated formula | C84.5 H84 B2 Cl Co F24 I N6 O3 S |
| SMILES | [I](=[O][Co]12[n]3n(c(C)cc3C34CC5CC(C4)CC(C3)C5)[BH](n3[n]1c(cc3C)C13CC4CC(C1)CC(C3)C4)n1[n]2c(cc1C)C12CC3CC(C1)CC(C2)C3)c1ccccc1S(=O)(=O)C(C)(C)C.ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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 |
| 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 | 14.2995 ± 0.0009 Å |
| b | 16.0821 ± 0.0011 Å |
| c | 38.551 ± 0.003 Å |
| α | 95.079 ± 0.002° |
| β | 97.357 ± 0.002° |
| γ | 97.863 ± 0.002° |
| Cell volume | 8658.9 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 10 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1561 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1549285.cif |
| 217275 | 2019-07-26 | cif/1 Fixing Z values and formulae |
1549285.cif |
| 207437 | 2018-04-23 | cif/ Adding structures of 1549282, 1549283, 1549284, 1549285, 1549286, 1549287 via cif-deposit CGI script. |
1549285.cif |
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Users of the data should acknowledge the original authors of the
structural data.