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Information card for entry 4131143
Preview
| Coordinates | 4131143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | sy3-052 |
|---|---|
| Chemical name | hartwig115 |
| Formula | C30 H50 O2 P2 Pd |
| Calculated formula | C30 H50 O2 P2 Pd |
| SMILES | C(C)(C)(C)[P](C(C)(C)C)(c1ccccc1OC)[Pd][P](C(C)(C)C)(C(C)(C)C)c1ccccc1OC |
| Title of publication | Palladium-Catalyzed, Site-Selective Direct Allylation of Aryl C-H Bonds by Silver-Mediated C-H Activation: A Synthetic and Mechanistic Investigation. |
| Authors of publication | Lee, Sarah Yunmi; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 46 |
| Pages of publication | 15278 - 15284 |
| a | 7.5173 ± 0.0003 Å |
| b | 24.0717 ± 0.0009 Å |
| c | 8.7398 ± 0.0003 Å |
| α | 90° |
| β | 108.162 ± 0.002° |
| γ | 90° |
| Cell volume | 1502.71 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131143.cif |
| 241426 | 2019-11-25 | cif/ Adding structures of 4131143 via cif-deposit CGI script. |
4131143.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.