Information card for entry 4118772

Structure parameters

• Formula: C51 H44 Cl4 F3 N Ni O6 P2 S
• Calculated formula: C51 H44 Cl4 F3 N Ni O6 P2 S
• Title of publication: Mechanistic Investigation of the Nickel-Catalyzed Suzuki Reaction of N,O-Acetals: Evidence for Boronic Acid Assisted Oxidative Addition and an Iminium Activation Pathway
• Authors of publication: Kevin T. Sylvester; Kevin Wu; Abigail G. Doyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16967 - 16970
• a: 10.282 ± 0.0001 Å
• b: 15.9061 ± 0.0002 Å
• c: 16.4165 ± 0.0002 Å
• α: 110.974 ± 0.001°
• β: 94.27 ± 0.001°
• γ: 95.688 ± 0.001°
• Cell volume: 2477.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No