Information card for entry 7716078

Structure parameters

• Formula: C56 H86 Cl4 Cu4 N8 O33
• Calculated formula: C56 H86 Cl4 Cu4 N8 O33
• SMILES: [Cu]1234[O]5[Cu]67([O]8[Cu]9%10([O]%11[Cu]%12%13([N](=Cc%14c([O]1%12)c([O]2C)ccc%14)C[C@@H]([OH]%13)C)[O](c1c%11c(C=[N]%10C[C@H]([OH]9)C)ccc1)C)[O](c1c8c(C=[N]7C[C@@H]([OH]6)C)ccc1)C)[O](c1c5c(C=[N]4C[C@H]([OH]3)C)ccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=CN(C)C.O.N(C=O)(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: UV-assisted photochemical transformation of a tetranuclear copper(II) complex: a DFT supported study on β-lactamase inhibitory activity towards antibiotic resistance.
• Authors of publication: Biswas, Sneha; Karim, Suhana; Bhunia, Pradip; Banerjee, Soumadip; Das, Abhijit K.; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9979 - 9994
• a: 15.885 ± 0.006 Å
• b: 19.154 ± 0.007 Å
• c: 25.451 ± 0.009 Å
• α: 90°
• β: 106.036 ± 0.016°
• γ: 90°
• Cell volume: 7442 ± 5 ų
• Cell temperature: 171 ± 2 K
• Ambient diffraction temperature: 171 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No