Information card for entry 4120900

Structure parameters

• Formula: C58 H44 F11 N3 P2 Pd
• Calculated formula: C58 H44 F11 N3 P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3ccc4c(c3c3[n]1c(c(n3Cc1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1)cccc4)[N]([C@H](c1c2ccc2c1cccc2)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 14.2312 ± 0.0015 Å
• b: 12.8462 ± 0.0014 Å
• c: 14.9347 ± 0.0016 Å
• α: 90°
• β: 112.251 ± 0.002°
• γ: 90°
• Cell volume: 2527 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No