Information card for entry 4332110

Structure parameters

• Formula: C39 H25 B Cl Cu F20 N4
• Calculated formula: C39 H25 B Cl Cu F20 N4
• SMILES: [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.[Cu]12([n]3ccc(Cl)cc3CC[N]1(C)CCC[N]2(C)C)[N]#CC
• Title of publication: Copper−Dioxygen Adducts and the Side-on Peroxo Dicopper(II)/Bis(μ-oxo) Dicopper(III) Equilibrium: Significant Ligand Electronic Effects
• Authors of publication: Hatcher, Lanying Q.; Vance, Michael A.; Narducci Sarjeant, Amy A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3004 - 3013
• a: 21.1337 ± 0.0007 Å
• b: 16.5669 ± 0.0008 Å
• c: 22.6324 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7924.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No