Information card for entry 4113758

Structure parameters

• Formula: C60 H82 Cl2 Cu2 N12 O10
• Calculated formula: C60 H82 Cl2 Cu2 N12 O10
• SMILES: Cc1[n]2c(ccc1)C[NH]1[Cu]32([n]2c(CC1)cn(c2)c1c(O[Cu]24([NH](Cc5cccc(C)[n]25)CCc2[n]4cn(c2)c2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)[N]#CC)c(cc(c1)C(C)(C)C)C(C)(C)C)[N]#CC.N#CC.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
• 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: 28.432 ± 0.002 Å
• b: 13.0358 ± 0.001 Å
• c: 17.1962 ± 0.0013 Å
• α: 90°
• β: 90.972 ± 0.001°
• γ: 90°
• Cell volume: 6372.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No