Information card for entry 4104259

Structure parameters

• Formula: C47.47 H27.94 B Cl1.94 Cu F20 N3 O
• Calculated formula: C47.47 H27.94 B Cl1.94 Cu F20 N3 O
• 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: 12.199 ± 0.0005 Å
• b: 12.4156 ± 0.0005 Å
• c: 16.1018 ± 0.0007 Å
• α: 73.056 ± 0.004°
• β: 82.456 ± 0.004°
• γ: 85.222 ± 0.004°
• Cell volume: 2310.08 ± 0.17 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No