Information card for entry 4117313

Structure parameters

• 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 ų
• 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