Information card for entry 4514039

Structure parameters

• Formula: C44 H30 F5 N2 P
• Calculated formula: C44 H30 F5 N2 P
• SMILES: P(c1ccc2ccccc2c1C1N(Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](c2ccccc2)[C@@H](N=1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Diastereofacial π-Stacking as an Approach To Access an Axially Chiral P,N-Ligand for Asymmetric Catalysis
• Authors of publication: Rokade, Balaji V.; Guiry, Patrick J.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 2334
• a: 12.3621 ± 0.00005 Å
• b: 45.6111 ± 0.0002 Å
• c: 12.6667 ± 0.00005 Å
• α: 90°
• β: 97.7659 ± 0.0003°
• γ: 90°
• Cell volume: 7076.6 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No