Information card for entry 4068006

Structure parameters

• Formula: C20 H21 N O5 Pd
• Calculated formula: C20 H21 N O5 Pd
• SMILES: [Pd]12(OC(=CC(=[O]1)C)C)c1c(c(OC)cc(OC)c1)C(=O)C2[n+]1ccccc1
• Title of publication: Regioselective CH Bond Activation on Stabilized Nitrogen Ylides Promoted by Pd(II) Complexes: Scope and Limitations
• Authors of publication: Grande, Loreto; Serrano, Elena; Cuesta, Luciano; Urriolabeitia, Esteban P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 394
• a: 7.1069 ± 0.0003 Å
• b: 10.2591 ± 0.0005 Å
• c: 14.0287 ± 0.0006 Å
• α: 82.28 ± 0.004°
• β: 77.127 ± 0.004°
• γ: 89.703 ± 0.004°
• Cell volume: 987.77 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No