Information card for entry 4066600

Structure parameters

• Formula: C24 H36 Cl2 I N3 O5 Pd
• Calculated formula: C24 H36 Cl2 I N3 O5 Pd
• SMILES: [Pd]1(I)([N](CC[N]1(C)C)(C)C)c1c(N/C(=C(C(=O)C)/C(=C\C(=O)OC)C(=O)OC)C)cccc1.C(Cl)Cl
• 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: 12.4477 ± 0.0007 Å
• b: 15.4666 ± 0.0009 Å
• c: 15.6411 ± 0.0009 Å
• α: 90°
• β: 94.502 ± 0.002°
• γ: 90°
• Cell volume: 3002 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No