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Information card for entry 4123290
Preview
| Coordinates | 4123290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H35 Cl4 Ir O P2 |
|---|---|
| Calculated formula | C46 H35 Cl4 Ir O P2 |
| SMILES | [IrH]1([P](c2ccccc2)(c2ccccc2)c2c(c3c([P]1(c1ccccc1)c1ccccc1)ccc1c3cccc1)c1c(cc2)cccc1)(Cl)(Cl)C#[O].ClCCl |
| Title of publication | Experimental and theoretical mechanistic investigation of the iridium-catalyzed dehydrogenative decarbonylation of primary alcohols. |
| Authors of publication | Olsen, Esben P. K.; Singh, Thishana; Harris, Pernille; Andersson, Pher G.; Madsen, Robert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 834 - 842 |
| a | 12.322 ± 0.0002 Å |
| b | 15.223 ± 0.0003 Å |
| c | 21.1066 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3959.13 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.024 |
| Weighted residual factors for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections included in the refinement | 0.0523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179034 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123290.cif |
| 130641 | 2015-02-04 | cif/ Updating files of 4123286, 4123287, 4123288, 4123289, 4123290 Original log message: Adding full bibliography for 4123286--4123290.cif. |
4123290.cif |
| 129865 | 2015-01-17 | cif/ Adding structures of 4123286, 4123287, 4123288, 4123289, 4123290 via cif-deposit CGI script. |
4123290.cif |
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Users of the data should acknowledge the original authors of the
structural data.