Information card for entry 4106559

Structure parameters

• Common name: [Ni(PPh2NPhOMe2)2(MeCN)](BF4)2
• Formula: C64 H70 B2 F8 N6 Ni O4 P4
• Calculated formula: C64 H70 B2 F8 N6 Ni O4 P4
• SMILES: [Ni]12([N]#CC)([P]3(CN(C[P]1(CN(C3)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1)[P]1(CN(C[P]2(CN(C1)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• 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: 17.2841 ± 0.0017 Å
• b: 20.945 ± 0.002 Å
• c: 18.8248 ± 0.0018 Å
• α: 90°
• β: 109.355 ± 0.001°
• γ: 90°
• Cell volume: 6429.7 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No