Information card for entry 7039701

Structure parameters

• Formula: C26 H24 Cl Cu N4 O4 S2
• Calculated formula: C26 H24 Cl Cu N4 O4 S2
• SMILES: [Cu]12([N](c3ccccc3SC)=Cc3[n]1cccc3)[N](c1ccccc1SC)=Cc1[n]2cccc1.Cl(=O)(=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: 15.749 ± 0.002 Å
• b: 13.5061 ± 0.0018 Å
• c: 25.243 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5369.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No