Information card for entry 1554942

Structure parameters

• Formula: C26 H20 Cu F6 P
• Calculated formula: C26 H20 Cu F6 P
• SMILES: C(F)(F)(F)[Cu]C(F)(F)F.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bistrifluoromethylated organocuprate [Ph4P]+[Cu(CF3)2]−: synthesis, characterization and its application for trifluoromethylation of activated heteroaryl bromides, chlorides and iodides
• Authors of publication: Liu, He; Shen, Qilong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2324
• a: 15.5529 ± 0.0006 Å
• b: 7.3629 ± 0.0003 Å
• c: 19.8862 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2277.26 ± 0.15 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No