Information card for entry 4084282

Structure parameters

• Formula: C28 H16 F12 O P2
• Calculated formula: C28 H16 F12 O P2
• SMILES: c1(ccccc1C(F)(F)F)P(c1ccccc1C(F)(F)F)P(=O)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
• Title of publication: Differentiation between Chelate Ring Inversion and Aryl Rotation in a CF3-Substituted Phosphine-Sulfonate Palladium Methyl Complex
• Authors of publication: Feng, Ge; Conley, Matthew P.; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4486
• a: 14.726 ± 0.003 Å
• b: 11.552 ± 0.003 Å
• c: 16.122 ± 0.004 Å
• α: 90°
• β: 102.536 ± 0.005°
• γ: 90°
• Cell volume: 2677.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No