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Information card for entry 4073603
Preview
| Coordinates | 4073603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 07041I |
|---|---|
| Formula | C30 H26 F6 N4 O8 Pd2 S2 |
| Calculated formula | C30 H26 F6 N4 O8 Pd2 S2 |
| SMILES | Cc1ccc2c3[n]1[Pd]1([n]4c3c(cc2)ccc4C)[OH][Pd]2([n]3c4c5c(ccc(C)[n]25)ccc4ccc3C)[OH]1.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-] |
| Title of publication | Aerobic Alcohol Oxidation with Cationic Palladium Complexes: Insights into Catalyst Design and Decomposition |
| Authors of publication | Conley, Nicholas R.; Labios, Liezel A.; Pearson, David M.; McCrory, Charles C. L.; Waymouth, Robert M. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 23 |
| Pages of publication | 5447 |
| a | 18.364 ± 0.014 Å |
| b | 8.892 ± 0.007 Å |
| c | 22.191 ± 0.016 Å |
| α | 90° |
| β | 115.099 ± 0.008° |
| γ | 90° |
| Cell volume | 3281 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4073603.cif |
| 178625 | 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 4/07/36. |
4073603.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073603.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073603.cif |
| 46443 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073603 via cif-deposit CGI script. |
4073603.cif |
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Users of the data should acknowledge the original authors of the
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