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Information card for entry 4117313
Preview
| Coordinates | 4117313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ru(6a)(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 and Ficini Reactions with Alkylidene β-Ketoesters Catalyzed by Chiral Ruthenium PNNP Complexes: Mechanistic Insight |
| Authors of publication | Christoph Schotes; Martin Althaus; Raphael Aardoom; Antonio Mezzetti |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 1331 - 1343 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178944 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73. |
4117313.cif |
| 74383 | 2013-02-26 | cif/ Adding structures of 4117313 via cif-deposit CGI script. |
4117313.cif |
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Users of the data should acknowledge the original authors of the
structural data.