Information card for entry 4106563

Structure parameters

• Common name: [Ni(PPh2NPhOMe2)2]
• Formula: C64 H72 N4 Ni O5 P4
• Calculated formula: C64 H72 N4 Ni O5 P4
• SMILES: C1N(C[P]2(CN(C[P]1(c1ccccc1)[Ni]12[P]2(CN(C[P]1(CN(C2)c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)OC.C1CCCO1
• 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: 10.01 ± 0.01 Å
• b: 10.985 ± 0.011 Å
• c: 26.28 ± 0.03 Å
• α: 90°
• β: 90.87 ± 0.012°
• γ: 90°
• Cell volume: 2889 ± 5 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No