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Information card for entry 4079087
Preview
| Coordinates | 4079087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H33 Cl N2 O5 Ru S |
|---|---|
| Calculated formula | C29 H33 Cl N2 O5 Ru S |
| 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.S(=O)(=O)([O-])c1ccc(cc1)C |
| 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 | 11.661 ± 0.007 Å |
| b | 15.563 ± 0.009 Å |
| c | 15.802 ± 0.009 Å |
| α | 90° |
| β | 96.611 ± 0.011° |
| γ | 90° |
| Cell volume | 2849 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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. |
4079087.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079087.cif |
| 72316 | 2013-01-21 | cif/ Adding structures of 4079083, 4079084, 4079085, 4079086, 4079087 via cif-deposit CGI script. |
4079087.cif |
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Users of the data should acknowledge the original authors of the
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