Information card for entry 4519299

Structure parameters

• Formula: C41 H48 Cu F6 N4 O10 S2
• Calculated formula: C41 H48 Cu F6 N4 O10 S2
• SMILES: [Cu]12(OS(=O)(=O)C(F)(F)F)([O]=C(n3[n]1c(cc3C)C)C)[O]=C(N1CCCC1)[C@@H]([NH]2C1c2c(cccc2)CCc2c1cccc2)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F.O=C(OCC)C
• Title of publication: A π–Cu(II)−π Complex as an Extremely Active Catalyst for Enantioselective α-Halogenation of N-Acyl-3,5-dimethylpyrazoles
• Authors of publication: Nishimura, Kazuki; Wang, Yanzhao; Ogura, Yoshihiro; Kumagai, Jun; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 1012 - 1017
• a: 14.6616 ± 0.0011 Å
• b: 15.7092 ± 0.0013 Å
• c: 19.6198 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4518.9 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0443
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No