Information card for entry 7034701

Structure parameters

• Formula: C56 H75 Cl4 Cu8 N8 O16
• Calculated formula: C56 H75 Cl4 Cu8 N8 O16
• SMILES: [Cu]12([O]3[Cu]456[O]7[Cu]8(Cl)[O]9[Cu]%10%11%12[O]([Cu]%13([N](O%11)=C(c%11c%14[O]%13[Cu]%13%15%16[O]([Cu]%17([N](O%15)=C(c%15c%18[O]%17[Cu]%17%19(O[N]2=C(c2c3c(cc(c2)C)C[N]6(CC7)CC[OH]4)C)[O]1CC[N]%19(Cc%18cc(c%15)C)CC[OH]%17)C)Cl)CC[N]%16(Cc%14cc(c%11)C)CC[OH]%13)C)Cl)CC[N]%12(Cc1c9c(cc(c1)C)C(=[N]8O5)C)CC[OH]%10)Cl
• 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: 25.5938 ± 0.0006 Å
• b: 19.9423 ± 0.0004 Å
• c: 32.2211 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16445.6 ± 0.6 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No