Information card for entry 7022568

Structure parameters

• Formula: C60 H62 B4 Co2 F16 N20 O2
• Calculated formula: C60 H62 B4 Co2 F16 N20 O2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[N]123Cc4cn(Cc5ccccc5)n[n]4[Co]453([OH][Co]3675([N](Cc5cn(Cc8ccccc8)n[n]35)(Cc3cn(Cc5ccccc5)n[n]63)Cc3cn(Cc5ccccc5)n[n]73)[OH]4)([n]3c(C1)cn(Cc1ccccc1)n3)[n]1c(C2)cn(Cc2ccccc2)n1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Influencing the coordination mode of tbta (tbta = tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine) in dicobalt complexes through changes in metal oxidation states.
• Authors of publication: Schweinfurth, David; Klein, Johannes; Hohloch, Stephan; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc; Sarkar, Biprajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6944 - 6952
• a: 21.184 ± 0.002 Å
• b: 14.3717 ± 0.0017 Å
• c: 22.001 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6698.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No