Information card for entry 7034706

Structure parameters

• Formula: C58.5 H84 Cu4 N8 Na2 O18.5
• Calculated formula: C56 H78 Cu4 N8 Na2 O16
• SMILES: [Na]123456O[N]7[Cu]89[O]%10[Cu]%11%12([OH]CC[N]%12(Cc%12c%10c(cc(c%12)C)C=7C)CC[O]7%11)[O]([N]8=C(C)c8c([O]19)c(cc(c8)C)C[N]4(CC[OH]2)CC[OH]3)[Na]12347O[N]7[Cu]89[O]%10[Cu]%11%12([OH]CC[N]%12(Cc%12c%10c(cc(c%12)C)C=7C)CC[O]5%11)[O]6[N]8=C(C)c5c([O]19)c(cc(c5)C)C[N]4(CC[OH]2)CC[OH]3
• Title of publication: Turning a "useless" ligand into a "useful" ligand: a magneto-structural study of an unusual family of Cu(II) wheels derived from functionalised phenolic oximes.
• Authors of publication: Frost, Jamie M.; Stirling, Robert J.; Sanz, Sergio; Vyas, Nidhi; Nichol, Gary S.; Rajaraman, Gopalan; Brechin, Euan K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10177 - 10187
• a: 15.2213 ± 0.0003 Å
• b: 26.3669 ± 0.0006 Å
• c: 17.2409 ± 0.0004 Å
• α: 90°
• β: 93.295 ± 0.002°
• γ: 90°
• Cell volume: 6908 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0788
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No