Information card for entry 4113395

Structure parameters

• Formula: C43 H26 B Cu F20 N4 O2
• Calculated formula: C43 H26 B Cu F20 N4 O2
• SMILES: [Cu]12([N](C)(CCc3[n]1ccc(OC)c3)CCc1[n]2ccc(OC)c1)[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: Tuning Copper-Dioxygen Reactivity and Exogenous Substrate Oxidations via Alterations in Ligand Electronics
• Authors of publication: Christiana Xin Zhang; Hong-Chang Liang; Eun-il Kim; Jason Shearer; Matthew E. Helton; Eunsuk Kim; Susan Kaderli; Christopher D. Incarvito; Andreas D. Zuberbühler; Arnold L. Rheingold; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 634 - 635
• a: 12.765 ± 0.003 Å
• b: 12.811 ± 0.003 Å
• c: 13.946 ± 0.003 Å
• α: 95.816 ± 0.004°
• β: 103.002 ± 0.004°
• γ: 104.417 ± 0.003°
• Cell volume: 2122 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.135
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No