Information card for entry 7017362

Structure parameters

• Formula: C44 H72 Cu3 N6 O20
• Calculated formula: C44 H72 Cu3 N6 O20
• SMILES: c12c(cc(cc2C[N]2(C)CC[N]3([Cu]42([O]1[Cu]1([O]2[Cu]56([N](Cc7c2c(cc(c7)C)OC)(CC[N]5(Cc2cc(cc(OC)c2[O]16)C)C)C)[OH2])[O]4c1c(C3)cc(cc1OC)C)[OH2])C)C)OC.N(=O)(=O)[O-].O.O.N(=O)(=O)[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: 8.264 ± 0.005 Å
• b: 22.967 ± 0.005 Å
• c: 14.42 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.331 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2735 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No