Information card for entry 4130628

Structure parameters

• Common name: (LCuH)2
• Formula: C86 H86 Cu2 N2 P6
• Calculated formula: C86 H86 Cu2 N2 P6
• 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: 14.0768 ± 0.0008 Å
• b: 19.6513 ± 0.0011 Å
• c: 15.0068 ± 0.0008 Å
• α: 90°
• β: 115.83 ± 0.002°
• γ: 90°
• Cell volume: 3736.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No