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Information card for entry 4075642
Preview
| Coordinates | 4075642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H83 N4 O4 P Pd |
|---|---|
| Calculated formula | C59 H83 N4 O4 P Pd |
| SMILES | [Pd]1([P](c2ccccc2C1)(c1ccccc1C)c1ccccc1C)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)=C1N(C=CN1C1CCCCC1)C1CCCCC1.O=C(C)CC(O)(C)C.O=C([O-])C |
| Title of publication | Synthesis and Characterization ofN-Heterocyclic Carbene Phospha-Palladacycles and Their Properties in Heck Catalysis† |
| Authors of publication | Frey, Guido D.; Schütz, Jan; Herdtweck, Eberhardt; Herrmann, Wolfgang A. |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 18 |
| Pages of publication | 4416 |
| a | 10.66 ± 0.0001 Å |
| b | 13.4585 ± 0.0002 Å |
| c | 38.2426 ± 0.0009 Å |
| α | 90° |
| β | 94.103 ± 0.001° |
| γ | 90° |
| Cell volume | 5472.51 ± 0.16 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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