Information card for entry 4069097

Structure parameters

• Common name: [(dtbpe)Ni(CH2CH2C{O}CH2(C(CH3)3))][PF6]
• Formula: C56 H120 F12 Ni2 O3 P6
• Calculated formula: C56 H120 F12 Ni2 O3 P6
• SMILES: [Ni]12([P](C(C)(C)C)(CC[P]1(C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=C(CC(C)(C)C)CC2.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Sequential Insertion Reactions of Carbon Monoxide and Ethylene into the Ni−C Bond of a Cationic Nickel(II) Alkyl Complex
• Authors of publication: Curley, John J.; Kitiachvili, Kristina D.; Waterman, Rory; Hillhouse, Gregory L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2568
• a: 14.9208 ± 0.001 Å
• b: 37.697 ± 0.002 Å
• c: 12.2582 ± 0.0008 Å
• α: 90°
• β: 92.752 ± 0.001°
• γ: 90°
• Cell volume: 6886.9 ± 0.7 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: 0.1001
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No