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Information card for entry 7007226
Preview
| Coordinates | 7007226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30.25 H25 Cl1.5 Fe Ir O P S |
|---|---|
| Calculated formula | C30.25 H25 Cl1.5 Fe Ir O P S |
| Title of publication | Parahydrogen studies of H2 addition to Ir(I) complexes containing chiral phosphine-thioether ligands: implications for catalysis. |
| Authors of publication | Malacea, Raluca; Daran, Jean-Claude; Duckett, Simon B.; Dunne, John P.; Godard, Cyril; Manoury, Eric; Poli, Rinaldo; Whitwood, Adrian C. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2006 |
| Journal issue | 27 |
| Pages of publication | 3350 - 3359 |
| a | 10.3886 ± 0.0011 Å |
| b | 10.4105 ± 0.0011 Å |
| c | 14.792 ± 0.0014 Å |
| α | 70.514 ± 0.011° |
| β | 79.099 ± 0.012° |
| γ | 66.987 ± 0.012° |
| Cell volume | 1384.9 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0501 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7007226.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7007226.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7007226.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7007226.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7007226.cif |
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Users of the data should acknowledge the original authors of the
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