Information card for entry 7714251

Structure parameters

• Formula: C13 H14 F6 N3 O P
• Calculated formula: C13 H14 F6 N3 O P
• Title of publication: Electronically flexible PYA ligands for efficient palladium-catalyzed α-arylation of ketones
• Authors of publication: Reusser, Esaie; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 21.02657 ± 0.00006 Å
• b: 14.43623 ± 0.00004 Å
• c: 21.17731 ± 0.00006 Å
• α: 90°
• β: 90.6664 ± 0.0002°
• γ: 90°
• Cell volume: 6427.82 ± 0.03 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No