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Information card for entry 4068319
Preview
| Coordinates | 4068319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H44 B Cl6 F4 N2 P3 Pd S2 |
|---|---|
| Calculated formula | C52 H42 B F4 N2 P3 Pd S2 |
| SMILES | [Pd]12(SP(=C3[P]2(C(P(=[S]1)(c1ccccc1)c1ccccc1)=C(C=C3c1ccccc1)c1ccccc1)Cc1ncccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | The Effect of a Fourth Binding Site on the Stabilization of Cationic SPS Pincer Palladium Complexes: Experimental, DFT, and Mass Spectrometric Studies |
| Authors of publication | Blug, Matthias; Doux, Marjolaine; Le Goff, Xavier; Maître, Philippe; Ribot, François; Le Floch, Pascal; Mézailles, Nicolas |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 7 |
| Pages of publication | 2020 |
| a | 12.787 ± 0.001 Å |
| b | 13.547 ± 0.001 Å |
| c | 17.359 ± 0.001 Å |
| α | 111.82 ± 0.001° |
| β | 100.4 ± 0.001° |
| γ | 93.63 ± 0.001° |
| Cell volume | 2717.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178573 (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 4/06/83. |
4068319.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068319.cif |
| 39646 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068318, 4068319, 4068320 via cif-deposit CGI script. |
4068319.cif |
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Users of the data should acknowledge the original authors of the
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