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Information card for entry 4075641
Preview
| Coordinates | 4075641.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H38 N3 O2 P Pd |
|---|---|
| Calculated formula | C43 H38 N3 O2 P Pd |
| SMILES | [Pd]1([P](c2ccccc2C1)(c1ccccc1C)c1ccccc1C)(OC(=O)C)=C1N(N=C(N1c1ccccc1)c1ccccc1)c1ccccc1 |
| 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 | 10.4761 ± 0.0001 Å |
| b | 12.1957 ± 0.0001 Å |
| c | 16.3896 ± 0.0001 Å |
| α | 109.446 ± 0.0004° |
| β | 92.8248 ± 0.0004° |
| γ | 112.449 ± 0.0003° |
| Cell volume | 1787.13 ± 0.03 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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