Information card for entry 4109153

Structure parameters

• Formula: C82 H132 Cu9 F30 N24 O88 S10
• Calculated formula: C82 H88 Cu9 F30 N24 O88 S10
• SMILES: [Cu]123[O]4[Cu]56([n]7c(ccn(c7=O)[C@@H]7O[C@@H]([C@H]8O[Cu]9%10[O]([C@@H]78)[Cu]7([n]8c(ccn(c8=O)[C@@H]8O[C@@H]([C@@H](O3)[C@H]84)CO)N)[O]3[C@H]4[C@@H](O[C@@H]([C@H]4O7)CO)n4ccc([n]([Cu]78[O]%11[Cu]3([O]7[C@H]3[C@@H](O[C@@H]([C@H]3O9)CO)n3ccc([n]%10c3=O)N)([n]3c(ccn(c3=O)[C@@H]3O[C@@H]([C@H]7O[Cu]9([O]([C@@H]37)[Cu]3([n]7c(N)ccn(c7=O)[C@@H]7O[C@@H]([C@@H](O8)[C@H]7%11)CO)[O]9[C@H]7[C@@H](O[C@@H]([C@H]7O3)CO)n3ccc([n]2c3=O)N)([n]3c(ccn(c3=O)[C@@H]3O[C@@H]([C@@H](O6)[C@H]3[O]15)CO)N)OS(=O)(=O)C(F)(F)F)CO)N)OS(=O)(C(F)(F)F)=O)c4=O)N)CO)N)OS(=O)(=O)C(F)(F)F.[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A New Octanuclear Copper(II)-Nucleoside Wheel
• Authors of publication: Donatella Armentano; Teresa F. Mastropietro; Miguel Julve; Rachele Rossi; Patrizia Rossi; Giovanni De Munno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2740 - 2741
• a: 20.4591 ± 0.0009 Å
• b: 21.318 ± 0.001 Å
• c: 36.871 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16081.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54018 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No