Information card for entry 4110961

Structure parameters

• Formula: C45.5 H38 F3 I O P2 Pd
• Calculated formula: C45.9605 H38 F3 I1.0395 O P2 Pd
• 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: 10.3864 ± 0.0011 Å
• b: 13.3088 ± 0.0014 Å
• c: 14.5812 ± 0.0015 Å
• α: 99.118 ± 0.002°
• β: 90.04 ± 0.001°
• γ: 97.945 ± 0.001°
• Cell volume: 1970.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No