Information card for entry 4109053

Structure parameters

• Formula: C48 H72 F4 N2 O4 P2 Pd2
• Calculated formula: C48 H72 F4 N2 O4 P2 Pd2
• SMILES: [Pd]1([F][Pd]([F]1)([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1ccc(cc1)N(=O)=O)([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1ccc(cc1)N(=O)=O.Fc1ccccc1.Fc1ccccc1
• Title of publication: Aryl-Fluoride Reductive Elimination from Pd(II): Feasibility Assessment from Theory and Experiment
• Authors of publication: Dmitry V. Yandulov; Ngon T. Tran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1342 - 1358
• a: 15.473 ± 0.004 Å
• b: 12.45 ± 0.003 Å
• c: 26.373 ± 0.007 Å
• α: 90°
• β: 100.704 ± 0.004°
• γ: 90°
• Cell volume: 4992 ± 2 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 7
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No