Information card for entry 4110535

Structure parameters

• Formula: C36 H36 F3 P2 Pd
• Calculated formula: C33 H29 F3 P2 Pd
• SMILES: [Pd]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C(F)(F)F)c1ccccc1
• Title of publication: Unexpected H2O-Induced Ar-X Activation with Trifluoromethylpalladium(II) Aryls
• 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: 4632 - 4641
• a: 12.214 ± 0.005 Å
• b: 15.812 ± 0.007 Å
• c: 16.782 ± 0.007 Å
• α: 90°
• β: 98.318 ± 0.006°
• γ: 90°
• Cell volume: 3207 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No