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Information card for entry 4079045
Preview
| Coordinates | 4079045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H47 O P Pd Si4 |
|---|---|
| Calculated formula | C27 H47 O P Pd Si4 |
| SMILES | [Pd]123([P]45C(=C(C(C(=C4[Si](C)(C)C)C)c4c5cccc4)C)[Si](C)(C)C)[CH2]=[CH]1[Si](O[Si](C)(C)[CH]2=[CH2]3)(C)C |
| Title of publication | Mechanistic Investigation of the Generation of a Palladium(0) Catalyst from a Palladium(II) Allyl Complex: A Combined Experimental and DFT Study |
| Authors of publication | Ortiz, Daniel; Blug, Matthias; Le Goff, Xavier-Frédéric; Le Floch, Pascal; Mézailles, Nicolas; Maître, Philippe |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 5975 |
| a | 9.218 ± 0.001 Å |
| b | 22.874 ± 0.001 Å |
| c | 16.629 ± 0.001 Å |
| α | 90° |
| β | 108.854 ± 0.004° |
| γ | 90° |
| Cell volume | 3318.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178679 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90. |
4079045.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4079045.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079045.cif |
| 72292 | 2013-01-21 | cif/ Adding structures of 4079045 via cif-deposit CGI script. |
4079045.cif |
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Users of the data should acknowledge the original authors of the
structural data.