Information card for entry 4113243

Structure parameters

• Formula: C52 H47 B Cl4 F3 N O3 P2 Pd S
• Calculated formula: C52 H47 B Cl4 F3 N O3 P2 Pd S
• SMILES: [Pd]1([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([n]1ccccc1c1ccccc1)OS(=O)(=O)C(F)(F)F.ClCCl.ClCCl
• Title of publication: Synthetic, Structural, and Mechanistic Aspects of an Amine Activation Process Mediated at a Zwitterionic Pd(II) Center
• Authors of publication: Connie C. Lu; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15818 - 15832
• a: 16.3584 ± 0.0011 Å
• b: 17.415 ± 0.0012 Å
• c: 19.5418 ± 0.0013 Å
• α: 90°
• β: 112.188 ± 0.001°
• γ: 90°
• Cell volume: 5154.9 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 10
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No