Information card for entry 7101455

Structure parameters

• Formula: C60 H65 Cl4 Cu2 F2 N11 O23
• Calculated formula: C60 H63 Cl4 Cu2 F2 N11 O23
• SMILES: [Cu]123([OH]c4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3c2c(cc1)cc(F)cc2)cc(N(=O)=O)cc4C(C)(C)C)[N]#CC.[Cu]12([N](Cc3c(O)c(cc(N(=O)=O)c3)C(C)(C)C)(Cc3[n]1cccc3)Cc1[n]2c2c(cc1)cc(F)cc2)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.N#CC
• Title of publication: Galactose Oxidase models: 19F NMR as a powerful tool to study the solution chemistry of tripodal ligands in the presence of copper(II)
• Authors of publication: Michel, Fabien; Hamman, Sylvain; Thomas, Fabrice; Philouze, Christian; Gautier-Luneau, Isabelle; Pierre, Jean-Louis
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 39
• Pages of publication: 4122 - 4124
• a: 11.938 ± 0.003 Å
• b: 17.472 ± 0.003 Å
• c: 17.886 ± 0.003 Å
• α: 73.2 ± 0.2°
• β: 81.81 ± 0.02°
• γ: 75.46 ± 0.02°
• Cell volume: 3447 ± 3 ų
• Cell temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.2731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No