Information card for entry 4068895

Structure parameters

• Formula: C68 H58 B Cl6 F4 P2 Rh
• Calculated formula: C68 H58 B Cl6 F4 P2 Rh
• SMILES: [Rh]1234([P](C5=C(C6=C([P]1(c1ccccc1)c1ccccc1)C1c7c(C6(C)c6c1cccc6)cccc7)C1(C)c6ccccc6C5c5c1cccc5)(c1ccccc1)c1ccccc1)[CH]1CC[CH]4=[CH]2CC[CH]3=1.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Can a Butadiene-Based Architecture Compete with its Biaryl Counterpart in Asymmetric Catalysis? Enantiopure Me-CATPHOS, a Remarkably Efficient Ligand for Asymmetric Hydrogenation
• Authors of publication: Doherty, Simon; Smyth, Catherine H.; Harriman, Anthony; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 888
• a: 11.6252 ± 0.0003 Å
• b: 22.6983 ± 0.0004 Å
• c: 11.7098 ± 0.0003 Å
• α: 90°
• β: 104.729 ± 0.002°
• γ: 90°
• Cell volume: 2988.36 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No