Information card for entry 7058782

Structure parameters

• Formula: C84 H118 Cl2 Cu2 O4 P2
• Calculated formula: C74 H100 Cl2 Cu2 O4 P2
• Title of publication: Ligand's electronegativity controls the sense of enantioselectivity in BIFOP-X palladium-catalyzed allylic alkylations
• Authors of publication: Brüllingen, Eric; Neudörfl, Jörg-Martin; Goldfuss, Bernd
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 15743
• a: 15.1193 ± 0.0016 Å
• b: 31.626 ± 0.004 Å
• c: 15.4815 ± 0.0017 Å
• α: 90°
• β: 90.221 ± 0.005°
• γ: 90°
• Cell volume: 7402.6 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No