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Information card for entry 4086407
Preview
| Coordinates | 4086407.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H26 Cl Ir N2 O2 S |
|---|---|
| Calculated formula | C18 H26 Cl Ir N2 O2 S |
| SMILES | [Ir]12345(Cl)(N(S(=O)(=O)C)CCc6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C |
| Title of publication | Base-Free Transfer Hydrogenation of Ketones Using Cp*Ir(pyridinesulfonamide)Cl Precatalysts |
| Authors of publication | Ruff, Andrew; Kirby, Christopher; Chan, Benny C.; O'Connor, Abby R. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Pages of publication | 327 - 335 |
| a | 8.5309 ± 0.0005 Å |
| b | 14.3726 ± 0.0009 Å |
| c | 15.5996 ± 0.001 Å |
| α | 90° |
| β | 94.88 ± 0.001° |
| γ | 90° |
| Cell volume | 1905.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275245 (current) | 2022-05-09 | cif/4/08/64/ Removed the '‘' and '’' sequences from the value of the '_computing_molecular_graphics' data item in entries 4086405-4086409. |
4086407.cif |
| 176449 | 2016-02-15 | cif/ Adding structures of 4086405, 4086406, 4086407, 4086408, 4086409 via cif-deposit CGI script. |
4086407.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.