Information card for entry 7017359

Structure parameters

• Formula: C46 H72 B2 Cu3 F8 N4 O12
• Calculated formula: C46 H72 B2 Cu3 F8 N4 O12
• SMILES: [B](F)(F)(F)[F-].[Cu]12([O]3[Cu]45([N](Cc6c3c(cc(c6)C)OC)(CC[N]5(Cc3cc(cc(OC)c3[O]24)C)C)C)[OH]C)([O]2[Cu]34([N](Cc5c2c(cc(c5)C)OC)(CC[N]3(Cc3cc(cc(OC)c3[O]14)C)C)C)[OH]C)([OH2])[OH2].[B](F)(F)(F)[F-]
• 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: 10.468 ± 0.005 Å
• b: 17.721 ± 0.005 Å
• c: 15.264 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.495 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2715 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.068
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No