Information card for entry 4514678

Structure parameters

• Formula: C92 H86 B2 F8 N6 O10 P4 Rh2
• Calculated formula: C92 H86 B2 F8 N6 O10 P4 Rh2
• SMILES: [B](F)(F)(F)[F-].[P]1(c2cc(ccc2)NC(=[O][Rh]23[P](c4cc(ccc4)NC(N)=[O][Rh]1([P]1(N[C@H](C(OC)=[O]3)CC(C)C)Oc3ccc4ccccc4c3c3c4ccccc4ccc3O1)[O]=C(OC)[C@H](N[P]12Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)CC(C)C)(c1ccccc1)c1ccccc1)N)(c1ccccc1)c1ccccc1.[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: 14.1446 ± 0.0005 Å
• b: 25.4077 ± 0.0011 Å
• c: 15.6384 ± 0.0005 Å
• α: 90°
• β: 94.839 ± 0.002°
• γ: 90°
• Cell volume: 5600.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No