Information card for entry 4106562

Structure parameters

• Common name: [Ni(PCy2NPh2)(PPh2NPh2)(MeCN)](BF4)2
• Formula: C59.5 H74.75 B2 F8 N5 Ni O0.38 P4
• Calculated formula: C59.58 H74.85 B2.005 F8.035 N5 Ni O0.38 P4
• 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: 24.3203 ± 0.0012 Å
• b: 24.3203 ± 0.0012 Å
• c: 40.323 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23850 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No