Information card for entry 4331280

Structure parameters

• Formula: C56 H64 Cl2 Cu2 N6 O8 P2
• Calculated formula: C56 H64 Cl2 Cu2 N6 O8 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](C)(C)CCN1Cc1cccc(c1)CN1[Cu]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N](CC1)(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: 16.701 ± 0.005 Å
• b: 9.905 ± 0.005 Å
• c: 18.435 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.712 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2905 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1712
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No