Information card for entry 4064061

Structure parameters

• Formula: C37 H39 Cl2 I N4 O Pd
• Calculated formula: C37 H39 Cl2 I N4 O Pd
• SMILES: [Pd](C(c1c(cccc1)CC(=O)NC)=Nc1c(cccc1C)C)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.C(Cl)Cl
• Title of publication: Synthesis and Reactivity of Ortho-Palladated Phenylacetamides. Intramolecular C−N vs C−O Reductive Coupling after CO or XyNC Insertion into the Pd−C Bond. Synthesis of Isoquinoline- and Isocoumarin-Based Heterocycles
• Authors of publication: Vicente, José; González-Herrero, Pablo; Frutos-Pedreño, Roberto; Chicote, María-Teresa; Jones, Peter G.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1079
• a: 19.2766 ± 0.0008 Å
• b: 8.5432 ± 0.0006 Å
• c: 23.3527 ± 0.0009 Å
• α: 90°
• β: 110.859 ± 0.002°
• γ: 90°
• Cell volume: 3593.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No