Information card for entry 4066596

Structure parameters

• Formula: C21 H20 N2 O2 Pd
• Calculated formula: C21 H20 N2 O2 Pd
• SMILES: [Pd]12(OC(=CC(=[N]1c1c(C2=O)cccc1)C)C)C#[N]c1c(cccc1C)C
• Title of publication: Reactivity ofortho-β-Enaminone-phenyl Palladium Complexes. Insertion of CO into the Pd−C Bond to Give the First Acyl C,N,O-Pincer Complexes. Sequential Insertion of Dimethylacetylenedicarboxylate into the Enaminone C−H Bond and of Isocyanide into the Pd−C Bond. A New Photooxigenation/Cyclization Process†
• Authors of publication: Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Abellán-López, Antonio; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5693
• a: 15.313 ± 0.0011 Å
• b: 7.7347 ± 0.0005 Å
• c: 15.3771 ± 0.0011 Å
• α: 90°
• β: 98.874 ± 0.002°
• γ: 90°
• Cell volume: 1799.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No