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Information card for entry 4134141
Preview
| Coordinates | 4134141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(4-F-C6H4)Pd(PCy3)(SO2C6H4Me)]2 |
|---|---|
| Formula | C62 H88 F2 O4 P2 Pd2 S2 |
| Calculated formula | C62 H88 F2 O4 P2 Pd2 S2 |
| SMILES | C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Pd]1([S](O[Pd]([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([S](O1)(=O)c1ccc(cc1)C)c1ccc(F)cc1)(=O)c1ccc(cc1)C)c1ccc(F)cc1 |
| Title of publication | Mechanistic Studies of the Palladium-Catalyzed Desulfinative Cross-Coupling of Aryl Bromides and (Hetero)Aryl Sulfinate Salts. |
| Authors of publication | de Gombert, Antoine; McKay, Alasdair I.; Davis, Christopher J.; Wheelhouse, Katherine M.; Willis, Michael C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 7 |
| Pages of publication | 3564 - 3576 |
| a | 13.3684 ± 0.0004 Å |
| b | 24.2919 ± 0.0006 Å |
| c | 9.5064 ± 0.0002 Å |
| α | 90° |
| β | 99.501 ± 0.002° |
| γ | 90° |
| Cell volume | 3044.8 ± 0.14 Å3 |
| Cell temperature | 169.99 ± 0.1 K |
| Ambient diffraction temperature | 169.99 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248712 (current) | 2020-03-04 | cif/ Updating files of 4134138, 4134139, 4134140, 4134141, 4134142, 4134143, 4134144, 4134145, 4134146, 4134147, 4134148 Original log message: Adding full bibliography for 4134138--4134148.cif. |
4134141.cif |
| 247962 | 2020-02-08 | cif/ Adding structures of 4134138, 4134139, 4134140, 4134141, 4134142, 4134143, 4134144, 4134145, 4134146, 4134147, 4134148 via cif-deposit CGI script. |
4134141.cif |
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Users of the data should acknowledge the original authors of the
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