Information card for entry 4122997

Structure parameters

• Formula: C67 H52 B F24 N3 Ni O2
• Calculated formula: C67 H52 B F24 N3 Ni O2
• Title of publication: Nickel-Catalyzed Negishi Arylations of Propargylic Bromides: A Mechanistic Investigation.
• Authors of publication: Schley, Nathan D.; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141117163347008
• a: 13.0108 ± 0.0013 Å
• b: 13.0547 ± 0.0013 Å
• c: 37.484 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6366.7 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No