Information card for entry 4131588

Structure parameters

• Chemical name: 27
• Formula: C76 H58 Cu2 O8 P4
• Calculated formula: C76 H58 Cu2 O8 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccc3c(c2c2c4c(ccc2[P](c2ccccc2)(c2ccccc2)[Cu]125[H][Cu]15([H]2)[P](c2ccccc2)(c2ccccc2)c2ccc5c(c2c2c6c(ccc2[P]1(c1ccccc1)c1ccccc1)OCO6)OCO5)OCO4)OCO3
• Title of publication: Mechanistic Studies of Copper-Catalyzed Asymmetric Hydroboration of Alkenes.
• Authors of publication: Xi, Yumeng; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12758 - 12772
• a: 21.5938 ± 0.0004 Å
• b: 21.5938 ± 0.0004 Å
• c: 17.8485 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8322.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 75
• Hermann-Mauguin space group symbol: P 4
• Hall space group symbol: P 4
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No