Information card for entry 4117311

Structure parameters

• Common name: [Ru(3b-H)(PNNP)](PF6)
• Formula: C53 H49 Cl4 F6 N2 O3 P3 Ru
• Calculated formula: C53 H49 Cl4 F6 N2 O3 P3 Ru
• 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: 13.3663 ± 0.0009 Å
• b: 14.6427 ± 0.001 Å
• c: 14.7977 ± 0.001 Å
• α: 79.809 ± 0.001°
• β: 70.191 ± 0.001°
• γ: 73.345 ± 0.001°
• Cell volume: 2600.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No