Information card for entry 4519000

Structure parameters

• Formula: C34 H55 I N Ni O P
• Calculated formula: C34 H55 I N Ni O P
• Title of publication: Identifying the Imperative Role of Metal‒Olefin Interactions in Catalytic C‒O Reductive Elimination from Nickel(II)
• Authors of publication: Lohrey, Trevor D.; Cusumano, Alexander Q.; Goddard, William A.; Stoltz, Brian M.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10208 - 10222
• a: 11.0239 ± 0.0009 Å
• b: 11.4716 ± 0.0009 Å
• c: 13.6693 ± 0.0011 Å
• α: 81.983 ± 0.003°
• β: 78.073 ± 0.003°
• γ: 75.856 ± 0.003°
• Cell volume: 1632.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0716
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No