Information card for entry 4331281

Structure parameters

• Formula: C20 H36 Cl2 Cu2 N6 O10
• Calculated formula: C20 H36 Cl2 Cu2 N6 O10
• SMILES: [Cu]123([OH][Cu]45([O]1c1c(C[NH]2CC[N]3(C)C)cccc1C[NH]5CC[N]4(C)C)[N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Modeling Tyrosinase and Catecholase Activity Using Newm-Xylyl-Based Ligands with Bidentate Alkylamine Terminal Coordination
• Authors of publication: Sukanta Mandal; Jhumpa Mukherjee; Francesc Lloret; Rabindranath Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13148 - 13161
• a: 7.485 ± 0.005 Å
• b: 14.76 ± 0.005 Å
• c: 13.57 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.648 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1450.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No