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Information card for entry 4123595
Preview
| Coordinates | 4123595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H23 Cl2 F3 Ir N3 O5 S |
|---|---|
| Calculated formula | C23 H23 Cl2 F3 Ir N3 O5 S |
| SMILES | [Ir]1234([n]5c(c6[n]1c1ncccc1cc6)cccc5)([CH]1=[CH]2C3CC(=O)C4CC1)[OH2].S(=O)(=O)([O-])C(F)(F)F.ClCCl |
| 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 | 36.551 ± 0.005 Å |
| b | 8.0489 ± 0.0011 Å |
| c | 21.011 ± 0.003 Å |
| α | 90° |
| β | 121.355 ± 0.002° |
| γ | 90° |
| Cell volume | 5278.6 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4123595.cif |
| 138254 | 2015-06-05 | cif/ Updating files of 4123595, 4123596, 4123597, 4123598 Original log message: Adding full bibliography for 4123595--4123598.cif. |
4123595.cif |
| 136295 | 2015-05-13 | cif/ Adding structures of 4123595, 4123596, 4123597, 4123598 via cif-deposit CGI script. |
4123595.cif |
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Users of the data should acknowledge the original authors of the
structural data.