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Information card for entry 4063474
Preview
| Coordinates | 4063474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H40 Br2 N3 O P Pd |
|---|---|
| Calculated formula | C38 H40 Br2 N3 O P Pd |
| SMILES | Br[Pd](=C1N(CCN1Cc1ccccc1)Cc1ccccc1)(Br)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C |
| Title of publication | Palladium Complexes with Carbene and Phosphine Ligands: Synthesis, Structural Characterization, and Direct Arylation Reactions between Aryl Halides and Alkynes |
| Authors of publication | Chan, Kai-Ting; Tsai, Yi-Hua; Lin, Wu-Shien; Wu, Jia-Rong; Chen, Shih-Jung; Liao, Fu-Xing; Hu, Ching-Han; Lee, Hon Man |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 2 |
| Pages of publication | 463 - 472 |
| a | 11.5499 ± 0.0004 Å |
| b | 16.3133 ± 0.0006 Å |
| c | 19.19 ± 0.0007 Å |
| α | 90° |
| β | 96.712 ± 0.001° |
| γ | 90° |
| Cell volume | 3590.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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 |
|---|---|---|---|
| 178529 (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 4/06/34. |
4063474.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063474.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063474.cif |
| 20963 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4063473, 4063474, 4063475, 4063476, 4063477, 4063478, 4063479, 4063480, 4063481 via cif-deposit CGI script. |
4063474.cif |
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Users of the data should acknowledge the original authors of the
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