Information card for entry 4514051

Structure parameters

• Formula: C44 H30 F5 N2 P
• Calculated formula: C44 F5 N2 P
• SMILES: P(c1ccc2ccccc2c1c1n(Cc2c(F)c(F)c(F)c(F)c2F)c(c(n1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Incorporation of Axial Chirality into Phosphino-Imidazoline Ligands for Enantioselective Catalysis
• Authors of publication: Paioti, Paulo H. S.; Abboud, Khalil A.; Aponick, Aaron
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 2133
• a: 12.37 ± 0.0004 Å
• b: 45.6483 ± 0.0014 Å
• c: 12.6634 ± 0.0004 Å
• α: 90°
• β: 97.6938 ± 0.0009°
• γ: 90°
• Cell volume: 7086.3 ± 0.4 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: 0.0551
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No