Information card for entry 4132148

Structure parameters

• Formula: C41 H14 Cu F15 N6
• Calculated formula: C41 H14 Cu F15 N6
• SMILES: [Cu]123[n]4c5=C(c6[nH]cc(c36)C(=c3n2c(=C(c2n1c(cc2)c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.N#CC.N#CC
• Title of publication: Ground-State Copper(III) Stabilized by N-Confused/N-Linked Corroles: Synthesis, Characterization, and Redox Reactivity.
• Authors of publication: Maurya, Yogesh Kumar; Noda, Katsuya; Yamasumi, Kazuhisa; Mori, Shigeki; Uchiyama, Tomoki; Kamitani, Kazutaka; Hirai, Tomoyasu; Ninomiya, Kakeru; Nishibori, Maiko; Hori, Yuta; Shiota, Yoshihito; Yoshizawa, Kazunari; Ishida, Masatoshi; Furuta, Hiroyuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 22
• Pages of publication: 6883 - 6892
• a: 30.8426 ± 0.0013 Å
• b: 15.9684 ± 0.0006 Å
• c: 7.0861 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3490 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No