Information card for entry 4065540

Structure parameters

• Formula: C43 H56 Cl2 F12 O3 P2 Ru Sb2
• Calculated formula: C43 H54 Cl2 F12 O3 P2 Ru Sb2
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)([OH2])[c]1([c]6([c]5([c]4([c]3([c]21C)C)C)C)C)C.O.O=C(C)C.C(Cl)Cl.[Sb](F)(F)(F)([F-])(F)F.[Sb](F)(F)(F)([F-])(F)F
• Title of publication: Enantioselective Diels‒Alder Reactions Catalyzed by Well-Defined Arene‒Ruthenium Complexes. Relationship between Catalyst Structure and Enantioselectivity
• Authors of publication: Carmona, Daniel; Lamata, M. Pilar; Viguri, Fernando; Barba, Carmen; Lahoz, Fernando J.; García-Orduña, Pilar; Oro, Luis A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6726
• a: 13.0985 ± 0.0012 Å
• b: 13.5228 ± 0.0012 Å
• c: 14.3523 ± 0.0013 Å
• α: 90°
• β: 101.162 ± 0.001°
• γ: 90°
• Cell volume: 2494.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No