Information card for entry 4121078

Structure parameters

• Formula: C46 H50 B Cl3 Cu F20 N10
• Calculated formula: C46 H50 B Cl3 Cu F20 N10
• SMILES: [Cu]123(Cl)[N](=C(N(C)C)N(C)C)CC[N]1(CC[N]2=C(N(C)C)N(C)C)CC[N]3=C(N(C)C)N(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl
• Title of publication: Stepwise Protonation and Electron-Transfer Reduction of a Primary Copper-Dioxygen Adduct
• Authors of publication: Ryan L. Peterson; Jake W. Ginsbach; Ryan E. Cowley; Munzarin F. Qayyum; Richard A. Himes; Maxime A. Siegler; Cathy D. Moore; Britt Hedman; Keith O. Hodgson; Shunichi Fukuzumi; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16454 - 16467
• a: 12.07727 ± 0.00016 Å
• b: 12.76516 ± 0.00019 Å
• c: 18.5857 ± 0.0002 Å
• α: 107.846 ± 0.0012°
• β: 94.4674 ± 0.001°
• γ: 91.1323 ± 0.0011°
• Cell volume: 2716.29 ± 0.06 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: 0.0392
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes