Information card for entry 4103275

Structure parameters

• Formula: C46.2 H65.3 I1.1 N2 O1.9 P Pd
• Calculated formula: C46.2 H65.3 I1.1 N2 O1.9 P Pd
• Title of publication: Development of a General Palladium-Catalyzed Carbonylative Heck Reaction of Aryl Halides
• Authors of publication: Xiao-Feng Wu; Helfried Neumann; Anke Spannenberg; Thomas Schulz; Haijun Jiao; Matthias Beller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14596 - 14602
• a: 12.7752 ± 0.0002 Å
• b: 14.9793 ± 0.0003 Å
• c: 23.3956 ± 0.0004 Å
• α: 90°
• β: 102.392 ± 0.0014°
• γ: 90°
• Cell volume: 4372.76 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No