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Information card for entry 4123597
Preview
| Coordinates | 4123597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H58 Cl4 F6 Ir2 N6 O10 S2 |
|---|---|
| Calculated formula | C56 H58 Cl4 F6 Ir2 N6 O10 S2 |
| SMILES | [Ir]12345([O]([Ir]6789([O]2[C@H]2CC[CH]9=[CH]8CC[C@@H]62)[N]2=C(OC[C@@H]2Cc2ccccc2)c2[n]7c7ncccc7cc2)[C@@H]2CC[CH]4=[CH]1CC[C@H]52)[N]1=C(OC[C@@H]1Cc1ccccc1)c1[n]3c2ncccc2cc1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].ClCCl.C(Cl)Cl |
| 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 | 11.0717 ± 0.0008 Å |
| b | 11.9119 ± 0.0008 Å |
| c | 13.5265 ± 0.001 Å |
| α | 106.994 ± 0.001° |
| β | 111.832 ± 0.001° |
| γ | 102.475 ± 0.001° |
| Cell volume | 1473.95 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| 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. |
4123597.cif |
| 138254 | 2015-06-05 | cif/ Updating files of 4123595, 4123596, 4123597, 4123598 Original log message: Adding full bibliography for 4123595--4123598.cif. |
4123597.cif |
| 136295 | 2015-05-13 | cif/ Adding structures of 4123595, 4123596, 4123597, 4123598 via cif-deposit CGI script. |
4123597.cif |
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Users of the data should acknowledge the original authors of the
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