Information card for entry 4518998

Structure parameters

• Formula: C50 H80 I2 N2 Ni2 O6.5
• Calculated formula: C50 H80 I2 N2 Ni2 O6.5
• 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: 12.7775 ± 0.0013 Å
• b: 14.7475 ± 0.0015 Å
• c: 15.2774 ± 0.0016 Å
• α: 73.188 ± 0.004°
• β: 86.253 ± 0.004°
• γ: 70.648 ± 0.004°
• Cell volume: 2598.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No