Information card for entry 7219182

Structure parameters

• Common name: DDJS-48
• Formula: C35 H41 Cl2 Cu3 N5 O18
• Calculated formula: C35 H41 Cl2 Cu3 N5 O18
• SMILES: [Cu]12([n]3c(cccc3C[OH]2)C[O]1[Cu]12[n]3c(cccc3CO2)CO1)[n]1c(cccc1CO)CO.[Cu]12([n]3c(cccc3CO)CO)[n]3c(cccc3C[OH]2)CO1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Structure, magnetism and catecholase activity of the first dicopper(II) complex having a single μ-alkoxo bridge
• Authors of publication: Das, Debasis; Adhikari, Sangita; Banerjee, Arnab; Nandy, Sandip; Fondo, Matilde; Sanmartin, Jesus
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 11.1962 ± 0.0005 Å
• b: 15.1146 ± 0.0007 Å
• c: 11.9446 ± 0.0005 Å
• α: 90°
• β: 94.215 ± 0.002°
• γ: 90°
• Cell volume: 2015.87 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No