Information card for entry 7130069

Structure parameters

• Formula: C59 H81 B3 Cl10 Cu2 F12 N8 O3
• Calculated formula: C59 H80 B3 Cl10 Cu2 F12 N8 O3
• SMILES: [Cu]123(Oc4c(cc(N(C)C)cc4C[N]3(Cc3[n]1c(C)ccc3)Cc1[n]2c(C)ccc1)C(C)(C)C)O[Cu]123Oc4c(cc(N(C)C)cc4C[N]3(Cc3[n]1c(C)ccc3)Cc1[n]2c(C)ccc1)C(C)(C)C.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Non-innocent redox behavior of CuII–p-dimethylaminophenolate complexes: formation and characterization of the CuI–phenoxyl radical species
• Authors of publication: Shima, Yuto; Suzuki, Takashi; Abe, Hitoshi; Yajima, Tatsuo; Mori, Seiji; Shimazaki, Yuichi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.9251 ± 0.0013 Å
• b: 14.574 ± 0.003 Å
• c: 23.16 ± 0.005 Å
• α: 79.492 ± 0.01°
• β: 75.784 ± 0.009°
• γ: 70.683 ± 0.009°
• Cell volume: 3659.6 ± 1.2 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No