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Information card for entry 4066388
Preview
| Coordinates | 4066388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H38 Cl2 F3 N O3 P2 Pd S |
|---|---|
| Calculated formula | C47 H38 Cl2 F3 N O3 P2 Pd S |
| SMILES | C(F)(F)(F)S(=O)(=O)[O-].c1cc(c2ccc(cc2[n+]1C)Cl)[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II) |
| Authors of publication | Stander-Grobler, Elzet; Schuster, Oliver; Heydenrych, Greta; Cronje, Stephanie; Tosh, Evangeline; Albrecht, Martin; Frenking, Gernot; Raubenheimer, Helgard G. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 5821 |
| a | 25.183 ± 0.006 Å |
| b | 11.472 ± 0.002 Å |
| c | 34.952 ± 0.007 Å |
| α | 90° |
| β | 99.278 ± 0.004° |
| γ | 90° |
| Cell volume | 9966 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178555 (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 4/06/63. |
4066388.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066388.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066388.cif |
| 33879 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066383, 4066384, 4066385, 4066386, 4066387, 4066388 via cif-deposit CGI script. |
4066388.cif |
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