Information card for entry 4066598

Structure parameters

• Formula: C12 H14 N2 O2 Pd
• Calculated formula: C12 H14 N2 O2 Pd
• SMILES: [Pd]12([N](c3c(C2=O)cccc3)=C(C=C(O1)C)C)[NH3]
• 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: 4.5852 ± 0.0003 Å
• b: 14.8783 ± 0.0011 Å
• c: 16.8496 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.48 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No