Information card for entry 4304852

Structure parameters

• Formula: C52 H30 B Cl Cu F20 N4
• Calculated formula: C52 H30 B Cl Cu F20 N4
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)c1ccc(cc1)C(C)(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
• 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: 12.1225 ± 0.0014 Å
• b: 13.9487 ± 0.0016 Å
• c: 15.6593 ± 0.0017 Å
• α: 73.307 ± 0.01°
• β: 72.594 ± 0.01°
• γ: 79.941 ± 0.01°
• Cell volume: 2408.7 ± 0.5 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0829
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No