Information card for entry 7026931

Structure parameters

• Formula: C48 H75 Cl3 Cu6 N12 O27
• Calculated formula: C48 H61 Cl3 Cu6 N12 O27
• SMILES: CC1C(C)=[N]2[Cu]34([N]=1O[Cu]15([N]6=C(C(C)=[N]5O[Cu]5([N](=C(C(C)=[N]5O4)C)Cc4cccc(c4)C[N]4=C(C(=[N]5[Cu]74(O[N]4[Cu]8([N](Cc9cccc(C2)c9)=C(C=4C)C)([O]7[Cu]2([N](O8)=C(C(=[N]2Cc2cccc(C6)c2)C)C)(O5)[OH2])[OH2])[OH2])C)C)([OH]31)[OH2])C)[OH2])[OH2].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Hexanuclear copper(II) cage with {Cu3O···H···OCu3} core supported by a dicompartmental oxime ligand with m-xylyl spacer: synthesis, molecular structure and magnetic studies.
• Authors of publication: Karmakar, Sibasree; Das, Oindrila; Ghosh, Subhamoy; Zangrando, Ennio; Johann, Mara; Rentschler, Eva; Weyhermüller, Thomas; Khanra, Sumit; Paine, Tapan Kanti
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 45
• Pages of publication: 10920 - 10927
• a: 23.96 ± 0.004 Å
• b: 23.96 ± 0.004 Å
• c: 23.96 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13755 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No