Information card for entry 4130626

Structure parameters

• Common name: L2CuOTf(THF)2
• Formula: C91 H98 Cu F3 O5 P6 S
• Calculated formula: C91 H94 Cu F3 O5 P6 S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)CC(C[P](c3ccccc3)c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C)[P](CC(C[P](c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
• 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: 13.7385 ± 0.0006 Å
• b: 19.5301 ± 0.0007 Å
• c: 29.6719 ± 0.0014 Å
• α: 90°
• β: 96.687 ± 0.002°
• γ: 90°
• Cell volume: 7907.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No