Information card for entry 4066595

Structure parameters

• Formula: C48 H41 Cl N2 O2 P2 Pd
• Calculated formula: C48 H41 Cl N2 O2 P2 Pd
• SMILES: [Pd]12(OC(=CC(=[N]1c1c(C2=O)cccc1)C)C)Cl.P(c1ccccc1)(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.2515 ± 0.0006 Å
• b: 29.745 ± 0.002 Å
• c: 14.9909 ± 0.0011 Å
• α: 90°
• β: 100.395 ± 0.002°
• γ: 90°
• Cell volume: 4057.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No