Information card for entry 4326018

Structure parameters

• Formula: C20.25 H14.5 Cl0.5 F3 N O6 Pd
• Calculated formula: C20.25 H14.5 Cl0.5 F3 N O6 Pd
• Title of publication: Regioselective Orthopalladation of (Z)-2-Aryl-4-Arylidene-5(4H)-Oxazolones: Scope, Kinetico-Mechanistic, and Density Functional Theory Studies of the C-H Bond Activation
• Authors of publication: Gheorghe-Doru Roiban; Elena Serrano; Tatiana Soler; Gabriel Aullón; Ion Grosu; Carlos Cativiela; Manuel Martínez; Esteban P. Urriolabeitia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8132 - 8143
• a: 15.5086 ± 0.0004 Å
• b: 16.1894 ± 0.0006 Å
• c: 19.045 ± 0.0006 Å
• α: 106.424 ± 0.003°
• β: 101.629 ± 0.002°
• γ: 110.283 ± 0.003°
• Cell volume: 4056.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No