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Information card for entry 4123596
Preview
| Coordinates | 4123596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H42 F6 Ir2 N6 O8 S2 |
|---|---|
| Calculated formula | C44 H42 F6 Ir2 N6 O8 S2 |
| SMILES | [CH]12[Ir]3456([n]7c(c8[n]3c3ncccc3cc8)cccc7)[CH]=1CC[C@H]([C@@H]4CC2)[O]5[Ir]1234([CH]5=[CH]1CC[C@@H]([C@H]2CC5)[O]64)[n]1c(c2[n]3c3ncccc3cc2)cccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Olefin oxygenation by water on an iridium center. |
| Authors of publication | Ghatak, Tapas; Sarkar, Mithun; Dinda, Shrabani; Dutta, Indranil; Rahaman, S. M. Wahidur; Bera, Jitendra K. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6168 - 6171 |
| a | 9.912 ± 0.003 Å |
| b | 9.935 ± 0.003 Å |
| c | 11.311 ± 0.004 Å |
| α | 83.284 ± 0.005° |
| β | 76.674 ± 0.005° |
| γ | 87.013 ± 0.005° |
| Cell volume | 1076.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123596.cif |
| 138254 | 2015-06-05 | cif/ Updating files of 4123595, 4123596, 4123597, 4123598 Original log message: Adding full bibliography for 4123595--4123598.cif. |
4123596.cif |
| 136295 | 2015-05-13 | cif/ Adding structures of 4123595, 4123596, 4123597, 4123598 via cif-deposit CGI script. |
4123596.cif |
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Users of the data should acknowledge the original authors of the
structural data.