Information card for entry 4113755

Structure parameters

• Formula: C60 H51 B Cu F20 N5 O
• Calculated formula: C55 H39 B Cu F20 N5 O
• SMILES: [Cu]123[n]4ccccc4C[N]1(Cc1[n]2cccc1)CCc1[n]3cn(c1)c1c(O)c(cc(c1)C(C)(C)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: Copper(I) and Copper(II) Complexes Possessing Cross-Linked Imidazole-Phenol Ligands: Structures and Dioxygen Reactivity
• Authors of publication: Kaliappan Kamaraj; Eunsuk Kim; Benedikt Galliker; Lev N. Zakharov; Arnold L. Rheingold; Andreas D. Zuberbühler; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 6028 - 6029
• a: 13.2046 ± 0.0014 Å
• b: 18.5828 ± 0.0018 Å
• c: 23.711 ± 0.002 Å
• α: 90°
• β: 96.537 ± 0.002°
• γ: 90°
• Cell volume: 5780.3 ± 1 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No