Information card for entry 4128085

Structure parameters

• Formula: C43 H64 F3 Ni O2 P2
• Calculated formula: C43 H64 F3 Ni O2 P2
• Title of publication: Mechanistic Characterization of (Xantphos)Ni(I)-Mediated Alkyl Bromide Activation: Oxidative Addition, Electron Transfer, or Halogen-Atom Abstraction.
• Authors of publication: Diccianni, Justin B.; Katigbak, Joseph; Hu, Chunhua; Diao, Tianning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1788 - 1796
• a: 11.1268 ± 0.0006 Å
• b: 24.4126 ± 0.0014 Å
• c: 16.2109 ± 0.0009 Å
• α: 90°
• β: 109.568 ± 0.0009°
• γ: 90°
• Cell volume: 4149.1 ± 0.4 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: 0.0493
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No