Information card for entry 4113244

Structure parameters

• Formula: C52 H60 B N P2 Pd
• Calculated formula: C52 H60 B N P2 Pd
• SMILES: [Pd]12([P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](C2C)(C1CCCCC1)C1CCCCC1
• 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: 12.9776 ± 0.0011 Å
• b: 19.4418 ± 0.0016 Å
• c: 18.1205 ± 0.0015 Å
• α: 90°
• β: 107.57 ± 0.001°
• γ: 90°
• Cell volume: 4358.7 ± 0.6 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No