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Information card for entry 4123655
Preview
| Coordinates | 4123655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H45 F3 Fe O2 P2 Pd Si |
|---|---|
| Calculated formula | C50 H45 F3 Fe O2 P2 Pd Si |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P](c1ccccc1)(c1ccccc1)[Pd](c1ccc(cc1)C(F)(F)F)(O[Si](c1ccc(cc1)OC)(C)C)[P]3(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 | 9.8243 ± 0.0005 Å |
| b | 11.9643 ± 0.0007 Å |
| c | 20.2965 ± 0.001 Å |
| α | 104.725 ± 0.003° |
| β | 97.998 ± 0.003° |
| γ | 97.617 ± 0.003° |
| Cell volume | 2249.5 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4123655.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. |
4123655.cif |
| 136782 | 2015-05-18 | cif/ Adding structures of 4123655 via cif-deposit CGI script. |
4123655.cif |
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Users of the data should acknowledge the original authors of the
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