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Information card for entry 4074791
Preview
| Coordinates | 4074791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H68 B Cl2 F4 Ir O3 P2 |
|---|---|
| Calculated formula | C51 H68 B Cl2 F4 Ir O3 P2 |
| SMILES | [Ir]1234([P]5(Oc6c(c7c(O5)c(cc(c7)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)OCC[P]1(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-].C(Cl)Cl |
| Title of publication | Iridium Complexes with Phosphine−Phosphite Ligands. Structural Aspects and Application in the Catalytic Asymmetric Hydrogenation of N-Aryl Imines |
| Authors of publication | Vargas, Sergio; Rubio, Miguel; Suárez, Andrés; del Río, Diego; Álvarez, Eleuterio; Pizzano, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 4 |
| Pages of publication | 961 |
| a | 9.3435 ± 0.0004 Å |
| b | 13.4875 ± 0.0007 Å |
| c | 39.71 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5004.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4074791.cif |
| 178636 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/47. |
4074791.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074791.cif |
| 48822 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074791, 4074792 via cif-deposit CGI script. |
4074791.cif |
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