Information card for entry 4131589

Structure parameters

• Chemical name: 12
• Formula: C102 H142 Cu F O9 P2 Si2
• Calculated formula: C102 H142 Cu F O9 P2 Si2
• SMILES: [C@H](C)(c1ccccc1F)[Cu]1[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)c2ccc3c(c2c2c4c(ccc2[P]1(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO4)OCO3.C[Si](C)(C)O[Si](C)(C)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 14.0112 ± 0.0009 Å
• b: 23.8266 ± 0.0017 Å
• c: 28.7899 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9611.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2649
• Weighted residual factors for all reflections included in the refinement: 0.2704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No