Information card for entry 4118771

Structure parameters

• Formula: C79 H61 B F15 N Ni O5 P2
• Calculated formula: C79 H61 B F15 N Ni O5 P2
• SMILES: [CH]12=[CH]3C(c4ccccc4N1C(=O)OCC)[Ni]123[P](c2ccccc2Oc2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1cccc(c1)C.C1CCCO1.C(C)O[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 14.278 ± 0.0005 Å
• b: 16.2816 ± 0.0006 Å
• c: 17.9728 ± 0.001 Å
• α: 103.497 ± 0.003°
• β: 100.949 ± 0.003°
• γ: 115.919 ± 0.002°
• Cell volume: 3444.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No