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Information card for entry 4063927
Preview
| Coordinates | 4063927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H13 F N2 O3 Pd |
|---|---|
| Calculated formula | C20 H13 F N2 O3 Pd |
| SMILES | [Pd]12(Oc3c(c4[n]2c2c5[n]1cccc5ccc2cc4)c(F)ccc3)OC(=O)C |
| Title of publication | Oxidatively Resistant Ligands for Palladium-Catalyzed Aerobic Alcohol Oxidation |
| Authors of publication | Pearson, David M.; Conley, Nicholas R.; Waymouth, Robert M. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 1445 |
| a | 7.837 ± 0.0016 Å |
| b | 12.144 ± 0.002 Å |
| c | 16.824 ± 0.003 Å |
| α | 90° |
| β | 102.423 ± 0.002° |
| γ | 90° |
| Cell volume | 1563.7 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4063927.cif |
| 178534 | 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 4/06/39. |
4063927.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063927.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063927.cif |
| 32724 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4063925, 4063926, 4063927, 4063928 via cif-deposit CGI script. |
4063927.cif |
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Users of the data should acknowledge the original authors of the
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