Information card for entry 4120899

Structure parameters

• Formula: C44 H28 F5 N2 P
• Calculated formula: C44 H28 F5 N2 P
• SMILES: P(c1c(c2n(c(c(n2)c2ccccc2)c2ccccc2)Cc2c(F)c(F)c(F)c(F)c2F)c2c(cc1)cccc2)(c1ccccc1)c1ccccc1
• Title of publication: Design, Preparation, and Implementation of an Imidazole-Based Chiral Biaryl P,N-Ligand for Asymmetric Catalysis
• Authors of publication: Flavio S. P. Cardoso; Khalil A. Abboud; Aaron Aponick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14548 - 14551
• a: 12.2489 ± 0.0001 Å
• b: 13.023 ± 0.0001 Å
• c: 13.1871 ± 0.0001 Å
• α: 70.19°
• β: 72.89°
• γ: 63.27°
• Cell volume: 1742.25 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No