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Information card for entry 4123289
Preview
| Coordinates | 4123289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H30 Cl Ir O P2 |
|---|---|
| Calculated formula | C37 H30 Cl Ir O P2 |
| SMILES | [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O] |
| 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 | 9.13579 ± 0.00017 Å |
| b | 9.5659 ± 0.0002 Å |
| c | 10.284 ± 0.0002 Å |
| α | 72.9196 ± 0.0019° |
| β | 89.0425 ± 0.0017° |
| γ | 69.5115 ± 0.0018° |
| Cell volume | 801.03 ± 0.03 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0247 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections included in the refinement | 0.0628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4123289.cif |
| 130641 | 2015-02-04 | cif/ Updating files of 4123286, 4123287, 4123288, 4123289, 4123290 Original log message: Adding full bibliography for 4123286--4123290.cif. |
4123289.cif |
| 129865 | 2015-01-17 | cif/ Adding structures of 4123286, 4123287, 4123288, 4123289, 4123290 via cif-deposit CGI script. |
4123289.cif |
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Users of the data should acknowledge the original authors of the
structural data.