Information card for entry 4515798

Structure parameters

• Chemical name: (BINAP)CuSCF3
• Formula: C90 H64 Cu2 F6 P4 S2
• Calculated formula: C90 H64 Cu2 F6 P4 S2
• SMILES: C(F)(F)(F)[S]1[Cu]2([P](c3ccccc3)(c3ccccc3)c3c(c4c([P]2(c2ccccc2)c2ccccc2)ccc2c4cccc2)c2c(cc3)cccc2)[S](C(F)(F)F)[Cu]21[P](c1ccccc1)(c1ccccc1)c1c(c3c([P]2(c2ccccc2)c2ccccc2)ccc2c3cccc2)c2c(cc1)cccc2
• Title of publication: Visible-Light-Induced, Copper-Catalyzed Three-Component Coupling of Alkyl Halides, Olefins, and Trifluoromethylthiolate to Generate Trifluoromethyl Thioethers.
• Authors of publication: He, Jian; Chen, Caiyou; Fu, Gregory C.; Peters, Jonas C.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11741 - 11748
• a: 11.1442 ± 0.0012 Å
• b: 12.9041 ± 0.0013 Å
• c: 13.9829 ± 0.0014 Å
• α: 101.643 ± 0.004°
• β: 97.123 ± 0.004°
• γ: 109.481 ± 0.004°
• Cell volume: 1816.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No