Information card for entry 7034707

Structure parameters

• Formula: C69 H108 Cu8 N8 O29
• Calculated formula: C64 H88 Cu8 N8 O24
• SMILES: c12[O]3[Cu]456[N]7(Cc1cc(cc2C(C)=[N]1[Cu]23([O]3CC[N]89Cc%10c%11[O]([Cu]%12([N](=C(c%11cc(c%10)C)C)O[Cu]%10%11%13[N](Cc%14c%15c(cc(c%14)C)C(=[N]%14[Cu]%16([O]%11%15)([O]%11CC[N]%15%17Cc%18c%19[O]([Cu]([N](O6)=C(c%19cc(c%18)C)C)([O]4CC7)OC(=O)C)[Cu]%11%17([OH]CC%15)O%14)[O]=C(C)O%16)C)(CC[O]%12%10)CC[OH]%13)OC(=O)C)[Cu]38(O1)[OH]CC9)[O]=C(C)O2)C)CC[OH]5
• 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: 37.5708 ± 0.00016 Å
• b: 37.5708 ± 0.00016 Å
• c: 37.5708 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53033.6 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No