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Information card for entry 4079086
Preview
| Coordinates | 4079086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H26 Cl F6 N2 O2 P Ru |
|---|---|
| Calculated formula | C22 H26 Cl F6 N2 O2 P Ru |
| SMILES | [Ru]123456(Cl)([n]7ccc(OC)cc7c7[n]1ccc(OC)c7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Arene Ruthenium Complexes as Versatile Catalysts in Water in both Transfer Hydrogenation of Ketones and Oxidation of Alcohols. Selective Deuterium Labeling ofrac-1-Phenylethanol |
| Authors of publication | Aliende, Cristina; Pérez-Manrique, Mercedes; Jalón, Félix A.; Manzano, Blanca R.; Rodr\?íguez, Ana M.; Espino, Gustavo |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 17 |
| Pages of publication | 6106 |
| a | 8.4049 ± 0.0017 Å |
| b | 10.63 ± 0.002 Å |
| c | 14.887 ± 0.003 Å |
| α | 102.336 ± 0.003° |
| β | 90.605 ± 0.003° |
| γ | 109.219 ± 0.003° |
| Cell volume | 1222.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4079086.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079086.cif |
| 72316 | 2013-01-21 | cif/ Adding structures of 4079083, 4079084, 4079085, 4079086, 4079087 via cif-deposit CGI script. |
4079086.cif |
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Users of the data should acknowledge the original authors of the
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