Information card for entry 7017361

Structure parameters

• Formula: C44 H64 Br6 Cu3 N4 O10
• Calculated formula: C44 H64 Br6 Cu3 N4 O10
• SMILES: [Cu]12([O]3c4c(C[N]5(C)CC[N]6(Cc7c(c(cc(c7)C)OC)[O]2[Cu]356[Br][Br]Br)C)cc(cc4OC)C)[O]2[Cu]34([Br][Br]Br)[N](Cc5c2c(cc(c5)C)OC)(CC[N]3(Cc2cc(cc(OC)c2[O]14)C)C)C.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: 10.609 ± 0.005 Å
• b: 16.506 ± 0.005 Å
• c: 16.759 ± 0.005 Å
• α: 90°
• β: 114.714 ± 0.019°
• γ: 90°
• Cell volume: 2665.9 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No