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Information card for entry 4079050
Preview
| Coordinates | 4079050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H66 O4 P2 Pd2 |
|---|---|
| Calculated formula | C58 H66 O4 P2 Pd2 |
| SMILES | [Pd]12([P](c3c([Pd]4([P](c5c1cccc5)(c1ccccc1)c1ccccc1)OC(=CC(=[O]4)C(C)(C)C)C(C)(C)C)cccc3)(c1ccccc1)c1ccccc1)[O]=C(C=C(O2)C(C)(C)C)C(C)(C)C |
| Title of publication | Dinuclear Palladium(II) and -(III) Compounds with O,O-Chelating Ligands. Room-Temperature Direct 2-Phenylation of 1-Methylindole |
| Authors of publication | Ibáñez, Susana; Estevan, Francisco; Hirva, Pipsa; Sanaú, Mercedes; Úbeda, M Angeles |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 23 |
| Pages of publication | 8098 |
| a | 10.814 ± 0.0003 Å |
| b | 12.904 ± 0.0003 Å |
| c | 19.609 ± 0.0005 Å |
| α | 86.872 ± 0.0018° |
| β | 89.193 ± 0.0017° |
| γ | 77.198 ± 0.0014° |
| Cell volume | 2664.31 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1099 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178679 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90. |
4079050.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4079050.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079050.cif |
| 72293 | 2013-01-21 | cif/ Adding structures of 4079046, 4079047, 4079048, 4079049, 4079050, 4079051 via cif-deposit CGI script. |
4079050.cif |
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Users of the data should acknowledge the original authors of the
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