Information card for entry 4064969

Structure parameters

• Formula: C29 H29 I N P Pd
• Calculated formula: C29 H29 I N P Pd
• SMILES: [Pd]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N](CCc2c1cccc2)=C(C)C
• Title of publication: A New Method for High-Yield Cyclopalladation of Primary and Secondary Amines. Atom-Efficient Open-to-Air Inexpensive Synthesis of Buchwald-Type Precatalysts
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; Oliva-Madrid, María-José; García-López, José-Antonio; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4624
• a: 15.9002 ± 0.0014 Å
• b: 12.8403 ± 0.0011 Å
• c: 27.037 ± 0.003 Å
• α: 90°
• β: 107.076 ± 0.002°
• γ: 90°
• Cell volume: 5276.6 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No