Information card for entry 4118770

Structure parameters

• Formula: C57 H53 N Ni O4 P2
• Calculated formula: C57 H53 N Ni O4 P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2Oc2ccccc2[P](c2ccccc2)(c2ccccc2)[Ni]21[CH]1=[CH]2C(OCC)N(C(=O)OCC)c2ccccc12.Cc1ccccc1
• 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: 10.765 ± 0.004 Å
• b: 42.779 ± 0.012 Å
• c: 11.074 ± 0.003 Å
• α: 90°
• β: 112.42 ± 0.009°
• γ: 90°
• Cell volume: 4714 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No