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Information card for entry 4123657
Preview
| Coordinates | 4123657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H44 O2 P2 Pd Si |
|---|---|
| Calculated formula | C42 H44 O2 P2 Pd Si |
| SMILES | C1C[P](c2ccccc2)(c2ccccc2)[Pd](c2c(cccc2)C)(O[Si](c2ccc(cc2)OC)(C)C)[P]1(c1ccccc1)c1ccccc1 |
| Title of publication | Mechanistic significance of the si-o-pd bond in the palladium-catalyzed cross-coupling reactions of arylsilanolates. |
| Authors of publication | Tymonko, Steven A.; Smith, Russell C.; Ambrosi, Andrea; Ober, Michael H.; Wang, Hao; Denmark, Scott E. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 19 |
| Pages of publication | 6200 - 6218 |
| a | 38.9379 ± 0.0014 Å |
| b | 10.9293 ± 0.0005 Å |
| c | 18.3057 ± 0.0008 Å |
| α | 90° |
| β | 99.21 ± 0.003° |
| γ | 90° |
| Cell volume | 7689.8 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123657.cif |
| 138245 | 2015-06-05 | cif/ Updating files of 4123655, 4123656, 4123657, 4123658, 4123659, 4123660 Original log message: Adding full bibliography for 4123655--4123660.cif. |
4123657.cif |
| 136784 | 2015-05-18 | cif/ Adding structures of 4123657 via cif-deposit CGI script. |
4123657.cif |
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Users of the data should acknowledge the original authors of the
structural data.