Information card for entry 7017360

Structure parameters

• Formula: C46 H72 Cl2 Cu3 N4 O20
• Calculated formula: C46 H72 Cl2 Cu3 N4 O20
• SMILES: C1C[N]2(Cc3cc(cc(c3[O]3[Cu]4([OH2])([O]5[Cu]23([N]1(Cc1c5c(cc(c1)C)OC)C)[OH]C)([O]1[Cu]23([N](Cc5c1c(cc(c5)C)OC)(CC[N]2(Cc1cc(cc(OC)c1[O]43)C)C)C)[OH]C)[OH2])OC)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Influence of the anions on the structure and magnetic properties of a series of bis(μ-diphenoxo)-bridged linear trinuclear copper(II) complexes: an experimental and theoretical study.
• Authors of publication: Botana, Luis; Ruiz, José; Seco, José Manuel; Mota, Antonio J.; Rodríguez-Diéguez, Antonio; Sillanpää, Reijo; Colacio, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12462 - 12471
• a: 10.541 ± 0.005 Å
• b: 17.593 ± 0.005 Å
• c: 15.446 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.515 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2746.3 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No