Information card for entry 4123469

Structure parameters

• Formula: C50 H35 B Cu F20 N5 S
• Calculated formula: C50 H35 B Cu F20 N5 S
• SMILES: [Cu]123[S](CC[N]2(Cc2cc(cc[n]12)N(C)C)Cc1cc(cc[n]31)N(C)C)Cc1ccccc1C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: A N3S(thioether)-Ligated Cu(II)-Superoxo with Enhanced Reactivity.
• Authors of publication: Kim, Sunghee; Lee, Jung Yoon; Cowley, Ryan E.; Ginsbach, Jake W.; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 2796 - 2799
• a: 12.4367 ± 0.0003 Å
• b: 15.1159 ± 0.0003 Å
• c: 15.4174 ± 0.0004 Å
• α: 69.996 ± 0.002°
• β: 66.443 ± 0.002°
• γ: 71.641 ± 0.002°
• Cell volume: 2442.48 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No