Information card for entry 4130627

Structure parameters

• Common name: [(p3Cu)2H]PF6
• Formula: C82 H79 Cu2 P6
• Calculated formula: C81.974 H78.9754 Cu2 P5.998
• Title of publication: Triphosphine-Ligated Copper Hydrides for CO2 Hydrogenation: Structure, Reactivity, and Thermodynamic Studies.
• Authors of publication: Zall, Christopher M.; Linehan, John C.; Appel, Aaron M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9968 - 9977
• a: 21.6406 ± 0.0013 Å
• b: 21.6406 ± 0.0013 Å
• c: 16.2448 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6588.5 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 149
• Hermann-Mauguin space group symbol: P 3 1 2
• Hall space group symbol: P 3 2
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No