Information card for entry 4128084

Structure parameters

• Formula: C43 H59 Br Ni O1.35 P2
• Calculated formula: C43 H59 Br Ni O1.346 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: 14.4842 ± 0.0006 Å
• b: 23.5098 ± 0.001 Å
• c: 13.0495 ± 0.0006 Å
• α: 90°
• β: 115.597 ± 0.0007°
• γ: 90°
• Cell volume: 4007.5 ± 0.3 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: 0.0558
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No