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Information card for entry 4102122
Preview
Coordinates | 4102122.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [Ru(3a)(PNNP)](PF6)2 |
---|---|
Formula | C56 H58 Cl4 F12 N2 O3 P4 Ru |
Calculated formula | C56 H58 Cl4 F12 N2 O3 P4 Ru |
SMILES | [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5C=[N]3[C@H]3CCCC[C@@H]3[N]4=Cc3ccccc3[P]1(c1ccccc1)c1ccccc1)[O]=c1c(ccc1)C(=[O]2)OC(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl.[Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5C=[N]3[C@@H]3CCCC[C@H]3[N]4=Cc3ccccc3[P]1(c1ccccc1)c1ccccc1)[O]=c1c(ccc1)C(=[O]2)OC(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl |
Title of publication | Asymmetric Diels-Alder Reactions of Unsaturated β-Ketoesters Catalyzed by Chiral Ruthenium PNNP Complexes |
Authors of publication | Christoph Schotes; Antonio Mezzetti |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2010 |
Journal volume | 132 |
Pages of publication | 3652 - 3653 |
a | 11.511 ± 0.0007 Å |
b | 13.8903 ± 0.0008 Å |
c | 20.6616 ± 0.0012 Å |
α | 96.886 ± 0.001° |
β | 93.755 ± 0.001° |
γ | 113.085 ± 0.001° |
Cell volume | 2994.2 ± 0.3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0559 |
Residual factor for significantly intense reflections | 0.0504 |
Weighted residual factors for significantly intense reflections | 0.129 |
Weighted residual factors for all reflections included in the refinement | 0.1337 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4102122.html
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