Information card for entry 4108908

Structure parameters

• Formula: C26 H40 Ni P2
• Calculated formula: C26 H40 Ni P2
• SMILES: [P]([Ni]1([P](CC)(CC)CC)[CH]2=[CH]1c1c(c3c2cccc3)cccc1)(CC)(CC)CC
• Title of publication: Unexpected Intermediates and Products in the C-F Bond Activation of Tetrafluorobenzenes with a Bis(triethylphosphine)Nickel Synthon: Direct Evidence of a Rapid and Reversible C-H Bond Activation by Ni(0)
• Authors of publication: Samuel A. Johnson; Carla W. Huff; Ferheen Mustafa; Mark Saliba
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17278 - 17280
• a: 14.2828 ± 0.0015 Å
• b: 13.3695 ± 0.0014 Å
• c: 13.3018 ± 0.0014 Å
• α: 90°
• β: 94.94 ± 0.001°
• γ: 90°
• Cell volume: 2530.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No