Information card for entry 4106560

Structure parameters

• Common name: [Ni(PCy2NPh2)2(MeCN)](BF4)2
• Formula: C60 H86 B2 F8 N6 Ni P4
• Calculated formula: C60 H86 B2 F8 N6 Ni P4
• SMILES: [Ni]12([P]3(CN(C[P]1(CN(C3)c1ccccc1)C1CCCCC1)c1ccccc1)C1CCCCC1)([P]1(CN(C[P]2(CN(C1)c1ccccc1)C1CCCCC1)c1ccccc1)C1CCCCC1)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes
• Authors of publication: Brandon R. Galan; Julia Schöffel; John C. Linehan; Candace Seu; Aaron M. Appel; John A. S. Roberts; Monte L. Helm; Uriah J. Kilgore; Jenny Y. Yang; Daniel L. DuBois; Clifford P. Kubiak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12767 - 12779
• a: 35.14 ± 0.02 Å
• b: 13.213 ± 0.008 Å
• c: 26.165 ± 0.015 Å
• α: 90°
• β: 96.356 ± 0.008°
• γ: 90°
• Cell volume: 12074 ± 12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No