Information card for entry 4301623

Structure parameters

• Formula: C52 H76 Cl4 Cu4 N12 O40
• Calculated formula: C52 H76 Cl4 Cu4 N12 O40
• SMILES: C12c3cccc4C5N(C(C(N=5=O)(C)C)(C)C)O[Cu]([n]34)(O2)([O]=C2O[Cu]3([n]4c2cccc4C2N(O3)C(C(N=2=O)(C)C)(C)C)([O]=C2c3cccc4C5N(C(C(N=5=O)(C)C)(C)C)O[Cu]([n]34)(O2)([O]=C2O[Cu]3([O]=1)([n]1c2cccc1C1N(O3)C(C(N=1=O)(C)C)(C)C)[OH2])[OH2])[OH2])[OH2].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Metal Complexes of a Picolinate-Based Nitronyl Nitroxide Free Radical
• Authors of publication: Eugenio Coronado; Carlos Giménez-Saiz; Francisco M. Romero; Ana Tarazón
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2205 - 2214
• a: 19.436 ± 0.0002 Å
• b: 10.5109 ± 0.0002 Å
• c: 21.698 ± 0.0003 Å
• α: 90°
• β: 123.804 ± 0.002°
• γ: 90°
• Cell volume: 3683.32 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No