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Information card for entry 7224827
Preview
| Coordinates | 7224827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H31 Ir N2 O |
|---|---|
| Calculated formula | C24 H30 Ir N2 O |
| SMILES | [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234N([C@H](CO1)Cc1ccccc1)Cc1cccc(C)n1 |
| Title of publication | Phosphine-free Chiral Iridium Catalysts for Asymmetric Catalytic Hydrogenation of Simple Ketones |
| Authors of publication | Kumar, Prashant; Irrgang, Torsten; Kostakis, George E.; Kempe, Rhett |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 7.23 ± 0.0002 Å |
| b | 13.548 ± 0.0005 Å |
| c | 22.425 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2196.57 ± 0.12 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0281 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181850 (current) | 2016-04-06 | cif/ Adding structures of 7224827, 7224828, 7224829, 7224830, 7224831, 7224832 via cif-deposit CGI script. |
7224827.cif |
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Users of the data should acknowledge the original authors of the
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