Information card for entry 4104261

Structure parameters

• Formula: C49 H30 B Cu F20 N4 O
• Calculated formula: C49 H30 B Cu F20 N4 O
• SMILES: [Cu]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)c1c(OC)ccc(c1)C(C)(C)C)[N]#CC.[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: 8.0704 ± 0.001 Å
• b: 17.337 ± 0.003 Å
• c: 17.499 ± 0.002 Å
• α: 107.807 ± 0.012°
• β: 90.416 ± 0.01°
• γ: 91.68 ± 0.011°
• Cell volume: 2329.8 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1195
• 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