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Information card for entry 7007225
Preview
| Coordinates | 7007225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 Cl Fe Ir O P S |
|---|---|
| Calculated formula | C28 H29 Cl Fe Ir O P S |
| SMILES | [Ir]1(Cl)([P]([c]23[cH]4[Fe]56789%102([c]3([cH]5[cH]46)C[S]1C(C)(C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)C#[O] |
| 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 | 14.6773 ± 0.0011 Å |
| b | 8.0559 ± 0.0006 Å |
| c | 21.5594 ± 0.0017 Å |
| α | 90° |
| β | 95.933 ± 0.002° |
| γ | 90° |
| Cell volume | 2535.5 ± 0.3 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0258 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179776 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/72. |
7007225.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7007225.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7007225.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7007225.cif |
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Users of the data should acknowledge the original authors of the
structural data.