Information card for entry 4304851

Structure parameters

• Formula: C56 H31 B Cl Cu F20 N5
• Calculated formula: C56 H31 B Cl Cu F20 N5
• SMILES: [Cu]12(Cl)[n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1nc(N(Cc2ccccc2)Cc2ccccc2)ccc1.[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
• Title of publication: Copper Dioxygen Adducts: Formation of Bis(μ-oxo)dicopper(III) versus (μ-1,2)Peroxodicopper(II) Complexes with Small Changes in One Pyridyl-Ligand Substituent
• Authors of publication: Debabrata Maiti; Julia S. Woertink; Amy A. Narducci Sarjeant; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3787 - 3800
• a: 13.378 ± 0.003 Å
• b: 13.984 ± 0.0012 Å
• c: 15.827 ± 0.003 Å
• α: 102.13 ± 0.011°
• β: 112.459 ± 0.018°
• γ: 102.502 ± 0.011°
• Cell volume: 2526.8 ± 0.9 ų
• Ambient diffraction temperature: 100 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: 0.0778
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No