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Information card for entry 1520960
Preview
| Coordinates | 1520960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 Br N2 O5 P Pd |
|---|---|
| Calculated formula | C34 H30 Br N2 O5 P Pd |
| SMILES | [Pd]1(Br)([P]2(Oc3c(c4c(cc3)cccc4)c3c4ccccc4ccc3O2)N(C)C)[O]=C(Nc2ccc(C)cc2)[C@@H]2C=C[C@H]12.O.O |
| Title of publication | Dynamic behaviour of monohaptoallylpalladium species: internal coordination as a driving force in allylic alkylation chemistry |
| Authors of publication | Xie, Lan-Gui; Bagutski, Viktor; Audisio, Davide; Wolf, Larry M.; Schmidts, Volker; Hofmann, Kathrin; Wirtz, Cornelia; Thiel, Walter; Thiele, Christina M.; Maulide, Nuno |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 5734 |
| a | 9.566 ± 0.002 Å |
| b | 10.649 ± 0.002 Å |
| c | 17.115 ± 0.003 Å |
| α | 90° |
| β | 95.18 ± 0.03° |
| γ | 90° |
| Cell volume | 1736.4 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| 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. |
1520960.cif |
| 170950 | 2015-12-09 | cif/ Updating files of 1520960 Original log message: Adding full bibliography for 1520960.cif. |
1520960.cif |
| 140550 | 2015-07-07 | cif/ Adding structures of 1520960 via cif-deposit CGI script. |
1520960.cif |
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Users of the data should acknowledge the original authors of the
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