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Information card for entry 7205539
Preview
| Coordinates | 7205539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 F3 N3 O3 Ru S |
|---|---|
| Calculated formula | C18 H16 F3 N3 O3 Ru S |
| SMILES | [Ru]12345([cH]6[cH]4[cH]3[cH]2[cH]16)([N]#CC)[n]1ccccc1c1cccc[n]51.O=S(=O)([O-])C(F)(F)F |
| Title of publication | Cyclopentadienyl and pentamethylcyclopentadienyl ruthenium complexes as catalysts for the total deoxygenation of 1,2-hexanediol and glycerol |
| Authors of publication | Thibault, Michelle E.; DiMondo, Domenico V.; Jennings, Michael; Abdelnur, Patrícia Verardi; Eberlin, Marcos N.; Schlaf, Marcel |
| Journal of publication | Green Chemistry |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 357 |
| a | 9.3778 ± 0.001 Å |
| b | 10.7852 ± 0.001 Å |
| c | 11.1818 ± 0.0013 Å |
| α | 101.718 ± 0.005° |
| β | 114.717 ± 0.004° |
| γ | 102.712 ± 0.005° |
| Cell volume | 944.94 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0574 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180386 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205539.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205539.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205539.cif |
| 14926 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205539 via cif-deposit CGI script. |
7205539.cif |
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Users of the data should acknowledge the original authors of the
structural data.