Information card for entry 4514677

Structure parameters

• Formula: C50 H49 B F4 N5 O5 P2 Rh
• Calculated formula: C50 H49 B F4 N5 O5 P2 Rh
• SMILES: [Rh]([N]#CC)([N]#CC)([P](c1cc(NC(=O)N)ccc1)(c1ccccc1)c1ccccc1)[P]1(Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)NC(C(=O)OC)CC(C)C.[B](F)(F)(F)[F-]
• Title of publication: Origin of the Selectivity and Activity in the Rhodium-Catalyzed Asymmetric Hydrogenation Using Supramolecular Ligands
• Authors of publication: Daubignard, Julien; Lutz, Martin; Detz, Remko J.; de Bruin, Bas; Reek, Joost N. H.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7535
• a: 12.6207 ± 0.0004 Å
• b: 13.6039 ± 0.0004 Å
• c: 15.2008 ± 0.0006 Å
• α: 72.598 ± 0.002°
• β: 83.301 ± 0.001°
• γ: 76.784 ± 0.002°
• Cell volume: 2421.15 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No