Information card for entry 7056396

Structure parameters

• Common name: [Cu(L)(ac)]2(solv) (complex 3)
• Formula: C46 H66 Cu2 N2 O12
• Calculated formula: C46 H66 Cu2 N2 O12
• SMILES: O(C(=O)C)[Cu]123[N](CC[O]3C)(CCOC)Cc3c([O]2[Cu]24([N](CC[O]4C)(CCOC)Cc4c([O]12)ccc(c4)C)OC(=O)C)ccc(c3)C.Oc1ccc(cc1)C.Oc1ccc(cc1)C
• Title of publication: Nuclearity dependent solvent contribution on the catechol oxidase activity of novel Copper(II) complexes derived from Mannich-base ligand platforms: synthesis, crystal structure and mechanism
• Authors of publication: Sanyal, Ria; Ketkov, Sergey Yu.; Purkait, Suranjana; Mautner, Franz Andreas; Zhigulin, Grigory; Das, Debasis
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8586 - 8597
• a: 11.311 ± 0.0005 Å
• b: 11.3185 ± 0.0005 Å
• c: 11.4135 ± 0.0005 Å
• α: 61.842 ± 0.002°
• β: 67.726 ± 0.002°
• γ: 78.709 ± 0.002°
• Cell volume: 1191.88 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No