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Information card for entry 4072434
Preview
| Coordinates | 4072434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H32 Cl2 N O P Pd |
|---|---|
| Calculated formula | C21 H32 Cl2 N O P Pd |
| SMILES | [Pd]1(Cl)(Cl)[P]([C@H]2C[C@]2(C2OC[C@H]([N]1=2)c1ccccc1)C)(C(C)(C)C)C(C)(C)C |
| Title of publication | Dramatic Stereo- and Enantiodivergency in the Intermolecular Asymmetric Heck Reaction Catalyzed by Palladium Complexes with Cyclopropane-Based PHOX Ligands |
| Authors of publication | Rubina, Marina; Sherrill, William M.; Rubin, Michael |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 24 |
| Pages of publication | 6393 |
| a | 7.2466 ± 0.0004 Å |
| b | 19.5763 ± 0.001 Å |
| c | 7.9997 ± 0.0004 Å |
| α | 90° |
| β | 104.296 ± 0.001° |
| γ | 90° |
| Cell volume | 1099.71 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0254 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178613 (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 4/07/24. |
4072434.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4072434.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072434.cif |
| 44422 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4072434, 4072435 via cif-deposit CGI script. |
4072434.cif |
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Users of the data should acknowledge the original authors of the
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