Information card for entry 4068894

Structure parameters

• Formula: C58 H44 P2
• Calculated formula: C58 H44 P2
• SMILES: P(C1=C(C2=C(P(c3ccccc3)c3ccccc3)C3c4c(C2(C)c2c3cccc2)cccc4)C2(c3c(C1c1c2cccc1)cccc3)C)(c1ccccc1)c1ccccc1
• 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: 10.2668 ± 0.0002 Å
• b: 39.5599 ± 0.0006 Å
• c: 10.3939 ± 0.0002 Å
• α: 90°
• β: 92.417 ± 0.002°
• γ: 90°
• Cell volume: 4217.76 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No