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Information card for entry 4075441
Preview
| Coordinates | 4075441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H33 I3 Ir N O3 P2 |
|---|---|
| Calculated formula | C40 H33 I3 Ir N O3 P2 |
| SMILES | [Ir](I)(I)(I)(C#[O])(C#[O])C(=O)C.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Promoting Role of [PtI2(CO)]2in the Iridium-Catalyzed Methanol Carbonylation to Acetic Acid and Its Interaction with Involved Iridium Species |
| Authors of publication | Gautron, Samuel; Lassauque, Nicolas; Le Berre, Carole; Azam, Laurent; Giordano, Roberto; Serp, Philippe; Laurenczy, Gábor; Daran, Jean Claude; Duhayon, Carine; Thiébaut, Daniel; Kalck, Philippe |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 25 |
| Pages of publication | 5894 |
| a | 14.6054 ± 0.001 Å |
| b | 18.5796 ± 0.0014 Å |
| c | 15.1759 ± 0.0013 Å |
| α | 90° |
| β | 95.168 ± 0.006° |
| γ | 90° |
| Cell volume | 4101.4 ± 0.5 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.11 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.0436 |
| Weighted residual factors for all reflections included in the refinement | 0.0436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1288 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4075441.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075441.cif |
| 49245 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075441 via cif-deposit CGI script. |
4075441.cif |
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Users of the data should acknowledge the original authors of the
structural data.