Information card for entry 4082515

Structure parameters

• Formula: C33 H33 Cl N2 Pd
• Calculated formula: C33 H33 Cl N2 Pd
• SMILES: [Pd]123(Cl)[NH2]C(Cc4c(cccc4)[C]1(=[C]2(/C3=N/c1c(cccc1C)C)c1ccccc1)c1ccccc1)(C)C
• Title of publication: Reactivity of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C bond of Ortho-Palladated Phenethylamines toward Unsaturated Molecules. Synthesis of Dihydro-3-Benzazocinones, N7-amino Acids, N7-amino Esters, and 3-Benzazepines
• Authors of publication: Oliva-Madrid, María-José; Garc\?ía-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 19
• a: 28.7783 ± 0.0006 Å
• b: 28.7783 ± 0.0006 Å
• c: 17.5019 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12553 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No