Information card for entry 7130070

Structure parameters

• Formula: C61 H59 B Cu N4 O
• Calculated formula: C61 H59 B Cu N4 O
• SMILES: [Cu]123Oc4c(cc(N(C)C)cc4C[N]3(Cc3[n]1c(c1ccccc1)ccc3)Cc1[n]2c(c2ccccc2)ccc1)C(C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.7542 ± 0.0009 Å
• b: 15.1892 ± 0.0015 Å
• c: 16.263 ± 0.0014 Å
• α: 115.095 ± 0.008°
• β: 102.698 ± 0.007°
• γ: 96.747 ± 0.007°
• Cell volume: 2491.1 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.046
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No