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Information card for entry 4066160
Preview
| Coordinates | 4066160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H52 O2 P2 Pd |
|---|---|
| Calculated formula | C30 H52 O2 P2 Pd |
| SMILES | [Pd]12([P](C(C)(C)C)(C(C)(C)C)Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)OC(=O)C(C=C)(C)C |
| Title of publication | Mechanisms of the CO2Insertion into (PCP) Palladium Allyl and Methyl σ-Bonds. A Kinetic and Computational Study |
| Authors of publication | Johnson, Magnus T.; Johansson, Roger; Kondrashov, Mikhail V.; Steyl, Gideon; Ahlquist, Mårten S. G.; Roodt, Andreas; Wendt, Ola F. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 16 |
| Pages of publication | 3521 |
| a | 11.513 ± 0.005 Å |
| b | 17.992 ± 0.005 Å |
| c | 15.981 ± 0.005 Å |
| α | 90° |
| β | 105.175 ± 0.005° |
| γ | 90° |
| Cell volume | 3194.9 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178553 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/61. |
4066160.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066160.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066160.cif |
| 33809 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066160 via cif-deposit CGI script. |
4066160.cif |
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Users of the data should acknowledge the original authors of the
structural data.