Information card for entry 4110543

Structure parameters

• Formula: C31 H35 Cl O P2 Pd
• Calculated formula: C31.19 H35 Cl0.961 O P2 Pd
• SMILES: [Pd]1(Cl)(C)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 9.6235 ± 0.0019 Å
• b: 13.77 ± 0.003 Å
• c: 21.883 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2899.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No