Information card for entry 4066968

Structure parameters

• Formula: C28 H29 Cl N P Pd
• Calculated formula: C28 H29 Cl N P Pd
• SMILES: [Pd]1(Cl)([NH2]C(Cc2c1cccc2)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Eight-Membered Palladacycles Derived from the Insertion of Olefins into the Pd−C Bond of Ortho-Palladated Pharmaceuticals Phenethylamine and Phentermine. Synthesis of Stable Heck-Type Intermediates Containing Accessible β-Hydrogens and Its Use in the Synthesis of 2-Styrylphenethylamines, Tetrahydroisoquinolines, and Eight-Membered Cyclic Amidines†
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; García-López, José-Antonio; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4320
• a: 9.9381 ± 0.0003 Å
• b: 11.6534 ± 0.0004 Å
• c: 12.6531 ± 0.0004 Å
• α: 98.737 ± 0.002°
• β: 108.481 ± 0.002°
• γ: 113.649 ± 0.002°
• Cell volume: 1205.64 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No