Information card for entry 7201172

Structure parameters

• Formula: C28 H40 Cl2 Cu2 N10 O10 S4
• Calculated formula: C28 H40 Cl2 Cu2 N10 O10 S4
• SMILES: c12ccccc1C=[N]1NC3C(=O)NC(=O)N[N]=3[Cu]31(O2)[Cl][Cu]12([N](=Cc4c(cccc4)O2)NC2C(=O)NC(=O)N[N]1=2)[Cl]3.O=S(C)C.S(=O)(C)C.O=S(C)C.O=S(C)C
• Title of publication: Structural characterization of a highly active superoxide-dismutase mimic
• Authors of publication: Balasubramanian, Vimalkumar; Ezhevskaya, Maria; Moons, Hans; Neuburger, Markus; Cristescu, Carol; Van Doorslaer, Sabine; Palivan, Cornelia
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 6778 - 6787
• a: 8.2044 ± 0.0005 Å
• b: 10.5939 ± 0.0006 Å
• c: 12.6014 ± 0.0007 Å
• α: 111.339 ± 0.002°
• β: 97.147 ± 0.002°
• γ: 99.073 ± 0.002°
• Cell volume: 987.54 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No