Information card for entry 7708442

Structure parameters

• Formula: C25 H46 Cl2 Cu2 N6 O10
• Calculated formula: C25 H46 Cl2 Cu2 N6 O10
• SMILES: [Cu]1234[O]5[Cu]67([OH]1)[N](=Cc1c5c(cc(c1)C)C=[N]2CCC[NH]3CCC[N]4(C)C)CCC[NH]6CCC[N]7(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Proton controlled synthesis of two dicopper(II) complexes and their magnetic and biomimetic catalytic studies along with probing the binding mode of the substrate to the metal centre
• Authors of publication: Jana, Narayan Ch.; Ghorai, Pravat; Brandão, Paula; Jaglicic, Zvonko; Panja, Anangamohan
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 18.1825 ± 0.0012 Å
• b: 9.8341 ± 0.0006 Å
• c: 19.5434 ± 0.0013 Å
• α: 90°
• β: 109.549 ± 0.002°
• γ: 90°
• Cell volume: 3293.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No