Information card for entry 4131587

Structure parameters

• Chemical name: 16
• Formula: C74 H104 B Cu O8 P2
• Calculated formula: C74 H104 B Cu O8 P2
• SMILES: c1(cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)[P]1(c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)c2ccc3c(c2c2c4c(ccc2[P](c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)(c2cc(c(c(c2)C(C)(C)C)OC)C(C)(C)C)[Cu]21[H][BH2][H]2)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: 19.5026 ± 0.0011 Å
• b: 26.0918 ± 0.0016 Å
• c: 35.42 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18023.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No