Information card for entry 4519335

Structure parameters

• Formula: C32 H57.25 B2 F8 N2.5 Ni P2
• Calculated formula: C32 H57.25 B2 F8 N2.5 Ni P2
• Title of publication: Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex
• Authors of publication: Gunasekara, Thilina; Tong, Yicheng; Speelman, Amy L.; Erickson, Jeremy D.; Appel, Aaron M.; Hall, Michael B.; Wiedner, Eric S.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2729 - 2740
• a: 12.173 ± 0.0011 Å
• b: 20.1578 ± 0.0016 Å
• c: 33.802 ± 0.003 Å
• α: 106.291 ± 0.004°
• β: 97.137 ± 0.003°
• γ: 92.346 ± 0.003°
• Cell volume: 7874.6 ± 1.2 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.2648
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No