Information card for entry 4519298

Structure parameters

• Formula: C40 H40 B2 Cl3 Cu F8 N4 O2
• Calculated formula: C40 H40 B2 Cl3 Cu F8 N4 O2
• SMILES: [Cu]12([O]=C(N3CCCC3)[C@@H](N2C2c3ccccc3C=Cc3c2cccc3)Cc2cc3c(cc2)cccc3)[O]=C(n2[n]1c(cc2C)C)C.ClC(Cl)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 13.07 ± 0.002 Å
• b: 14.339 ± 0.003 Å
• c: 21.988 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4120.8 ± 1.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 8
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No