Information card for entry 4106564

Structure parameters

• Common name: [Ni(PPh2NBn2)2(OAc)]BF4
• Formula: C66 H77 B F4 N4 Ni O3 P4
• Calculated formula: C66 H77 B F4 N4 Ni O3 P4
• SMILES: [Ni]12([P]3(CN(C[P]1(CN(C3)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)([P]1(CN(C[P]2(CN(C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1)c1ccccc1)OC(=O)C.[B](F)(F)(F)[F-].O(CC)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: 24.0216 ± 0.0011 Å
• b: 17.6157 ± 0.0008 Å
• c: 14.6064 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6180.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No