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Information card for entry 4064343
Preview
| Coordinates | 4064343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H48 O8 Pd2 S4 |
|---|---|
| Calculated formula | C42 H48 O8 Pd2 S4 |
| SMILES | CC1=[O][Pd]2([C@@H](COC(=O)C)C[C@@]3(c4ccc5ccccc5c4)[S]2CCCS3)OC(C)=[O][Pd]2([C@@H](COC(=O)C)C[C@@]3(c4ccc5ccccc5c4)[S]2CCCS3)O1.CC1=[O][Pd]2([C@H](COC(=O)C)C[C@]3(c4ccc5ccccc5c4)[S]2CCCS3)OC(C)=[O][Pd]2([C@H](COC(=O)C)C[C@]3(c4ccc5ccccc5c4)[S]2CCCS3)O1 |
| Title of publication | Sulfur-Directed Olefin Oxidations: Observation of Divergent Reaction Mechanisms in the Palladium-Mediated Acetoxylation of Unsaturated Thioacetals |
| Authors of publication | Mann, Sam E.; Aliev, Abil E.; Tizzard, Graham J.; Sheppard, Tom D. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 7 |
| Pages of publication | 1772 |
| a | 10.5337 ± 0.0002 Å |
| b | 15.8864 ± 0.0004 Å |
| c | 17.3577 ± 0.0003 Å |
| α | 66.569 ± 0.001° |
| β | 87.337 ± 0.001° |
| γ | 71.001 ± 0.001° |
| Cell volume | 2508.42 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| 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 |
|---|---|---|---|
| 178537 (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 4/06/43. |
4064343.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064343.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064343.cif |
| 32868 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064343 via cif-deposit CGI script. |
4064343.cif |
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