Information card for entry 4110955

Structure parameters

• Formula: C45 H37 F O P2 Pd
• Calculated formula: C45 H37 F O P2 Pd
• SMILES: [Pd]1([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(F)c1ccccc1
• Title of publication: Facile Ar-CF3 Bond Formation at Pd. Strikingly Different Outcomes of Reductive Elimination from [(Ph3P)2Pd(CF3)Ph] and [(Xantphos)Pd(CF3)Ph]
• Authors of publication: Vladimir V. Grushin; William J. Marshall
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12644 - 12645
• a: 11.3897 ± 0.0008 Å
• b: 11.2044 ± 0.0008 Å
• c: 28.4508 ± 0.0019 Å
• α: 90°
• β: 96.773 ± 0.001°
• γ: 90°
• Cell volume: 3605.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No