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Information card for entry 4068545
Preview
| Coordinates | 4068545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(2-Pyrimidyl)-3-(2,4,6-trimethylphenyl)imidazoline-2-ylidene palladium(II) chloride |
|---|---|
| Formula | C18 H19 Cl2 N5 Pd |
| Calculated formula | C18 H19 Cl2 N5 Pd |
| SMILES | [Pd]1(=C2N(C=CN2c2c(cc(cc2C)C)C)c2nccc[n]12)(Cl)Cl.C(#N)C |
| Title of publication | Palladium Complexes with Pyrimidine-Functionalized N-Heterocyclic Carbene Ligands: Synthesis, Structure and Catalytic Activity |
| Authors of publication | Meyer, Dirk; Taige, Maria A.; Zeller, Alexander; Hohlfeld, Konrad; Ahrens, Sebastian; Strassner, Thomas |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 7 |
| Pages of publication | 2142 |
| a | 10.453 ± 0.0011 Å |
| b | 14.071 ± 0.0004 Å |
| c | 13.779 ± 0.002 Å |
| α | 90° |
| β | 105.769 ± 0.012° |
| γ | 90° |
| Cell volume | 1950.4 ± 0.4 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178575 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85. |
4068545.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068545.cif |
| 39854 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068545 via cif-deposit CGI script. |
4068545.cif |
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Users of the data should acknowledge the original authors of the
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