Information card for entry 7039700

Structure parameters

• Formula: C28 H27 Cl2 Cu N5 O8 S2
• Calculated formula: C28 H27 Cl2 Cu N5 O8 S2
• SMILES: c1cccc2C=[N]3c4ccccc4[S](C)[Cu]43([n]12)[n]1ccccc1C=[N]4c1ccccc1SC.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Electron transfer mechanism of catalytic superoxide dismutation via Cu(ii/i) complexes: evidence of cupric-superoxo/-hydroperoxo species.
• Authors of publication: Maji, Ram Chandra; Das, Partha Pratim; Mishra, Saikat; Bhandari, Anirban; Maji, Milan; Patra, Apurba K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11898 - 11910
• a: 43.21 ± 0.002 Å
• b: 7.5967 ± 0.0003 Å
• c: 21.9571 ± 0.0011 Å
• α: 90°
• β: 119.633 ± 0.001°
• γ: 90°
• Cell volume: 6264.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No