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Information card for entry 4515742
Preview
| Coordinates | 4515742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H25 Cl Ir N O3 |
|---|---|
| Calculated formula | C21 H25 Cl Ir N O3 |
| SMILES | [Ir]12345(Cl)([N]6=C(OC[C@H]6C(=O)OC)c6c3cccc6)[c]3([c]2([c]4([c]1([c]53C)C)C)C)C |
| Title of publication | N,O- vs N,C-Chelation in Half-Sandwich Iridium Complexes: A Dramatic Effect on Enantioselectivity in Asymmetric Transfer Hydrogenation of Ketones |
| Authors of publication | Zhou, Gang; Aboo, Ahmed H.; Robertson, Craig M.; Liu, Ruixia; Li, Zhenhua; Luzyanin, Konstantin; Berry, Neil G.; Chen, Weiping; Xiao, Jianliang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 8020 |
| a | 18.4094 ± 0.0018 Å |
| b | 18.4094 ± 0.0018 Å |
| c | 11.3169 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3321.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225867 (current) | 2019-11-10 | cif/ Adding structures of 4515742 via cif-deposit CGI script. |
4515742.cif |
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Users of the data should acknowledge the original authors of the
structural data.