Information card for entry 4104263

Structure parameters

• Formula: C94 H56 B2 Cu2 F40 N6 O4
• Calculated formula: C94 H56 B2 Cu2 F40 N6 O4
• SMILES: [B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(c(F)c1F)F)c1c(F)c(F)c(F)c(c1F)F.C1[N]23Cc4cccc[n]4[Cu]43([OH][Cu]365([n]7ccccc7C[N]3(Cc3cccc[n]63)c3c([O]5C)ccc(c3)C(C)(C)C)[OH]4)([n]3ccccc13)[O](c1c2cc(cc1)C(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: Toluene and Ethylbenzene Aliphatic C-H Bond Oxidations Initiated by a Dicopper(II)-μ-1,2-Peroxo Complex
• Authors of publication: Heather R. Lucas; Lei Li; Amy A. Narducci Sarjeant; Michael A. Vance; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3230 - 3245
• a: 12.33 ± 0.002 Å
• b: 12.7247 ± 0.0017 Å
• c: 14.7999 ± 0.0018 Å
• α: 74.404 ± 0.011°
• β: 84.914 ± 0.012°
• γ: 80.369 ± 0.012°
• Cell volume: 2202.7 ± 0.6 ų
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No