Information card for entry 4115125

Structure parameters

• Common name: 02148
• Chemical name: L1Cu(O)2CuL2
• Formula: C37 H59 Cu2 F3 N4 O5 S
• Calculated formula: C37 H59 Cu2 F3 N4 O5 S
• SMILES: [Cu]123(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)[Cu]3(O1)(O2)[N](C)(C)CCC[N]3(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Snapshots of Dioxygen Activation by Copper: The Structure of a 1:1 Cu/O2 Adduct and Its Use in Syntheses of Asymmetric Bis(μ-oxo) Complexes
• Authors of publication: Nermeen W. Aboelella; Elizabeth A. Lewis; Anne M. Reynolds; William W. Brennessel; Christopher J. Cramer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10660 - 10661
• a: 26.0198 ± 0.0019 Å
• b: 26.0198 ± 0.0019 Å
• c: 40.147 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23539 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No