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Information card for entry 4067086
Preview
| Coordinates | 4067086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21 F3 N6 O Pd |
|---|---|
| Calculated formula | C27 H21 F3 N6 O Pd |
| SMILES | C12N(C=CN1CC(=O)N(c1ccccc1)[Pd]1=2[n]2ccccc2c2cc(C(F)(F)F)nn12)Cc1ccccc1 |
| Title of publication | A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst Activation in the Heck Coupling Reaction |
| Authors of publication | Sie, Ming-Han; Hsieh, Yuan-Hsin; Tsai, Yi-Hua; Wu, Jia-Rong; Chen, Shih-Jung; Kumar, P. Vijaya; Lii, Jenn-Huei; Lee, Hon Man |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6473 |
| a | 12.7589 ± 0.0002 Å |
| b | 14.0925 ± 0.0002 Å |
| c | 14.1825 ± 0.0003 Å |
| α | 92.171 ± 0.001° |
| β | 95.885 ± 0.001° |
| γ | 103.868 ± 0.001° |
| Cell volume | 2457.54 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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 |
|---|---|---|---|
| 178505 (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 4/06/70. |
4067086.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067086.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067086.cif |
| 34077 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067085, 4067086, 4067087, 4067088 via cif-deposit CGI script. |
4067086.cif |
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