Information card for entry 4109031

Structure parameters

• Formula: C18 H33 F I2 Ni P2
• Calculated formula: C18 H33 F I2 Ni P2
• SMILES: c1(cccc(c1I)F)[Ni](I)([P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: 1,4-Shifts in a Dinuclear Ni(I) Biarylyl Complex: A Mechanistic Study of C-H Bond Activation by Monovalent Nickel
• Authors of publication: Alana L. Keen; Meghan Doster; Samuel A. Johnson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 810 - 819
• a: 8.9858 ± 0.0015 Å
• b: 12.415 ± 0.002 Å
• c: 10.8491 ± 0.0018 Å
• α: 90°
• β: 95.168 ± 0.002°
• γ: 90°
• Cell volume: 1205.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No