Information card for entry 4314198

Structure parameters

• Formula: C37 H38 Cl Cu3 N6 O11.5
• Calculated formula: C37 H35 Cl Cu3 N6 O11.5
• SMILES: [Cu]12([O]3[Cu]45(Oc6c(C=[N]5CC3C[N]2=Cc2c(O1)cccc2)cccc6)[O]1[Cu]23[O]4c4ccccc4C=[N]3CC(O)C[N]2=Cc2c1cccc2)[n]1c[nH]cc1.Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Covalent Linkage of the Type-2 and Type-3 Structural Mimics to Model the Active Site Structure of Multicopper Oxidases: Synthesis and Magneto- Structural Properties of Two Angular Trinuclear Copper(II) Complexes
• Authors of publication: Arindam Mukherjee; Indranil Rudra; Sunil G. Naik; Suryanarayanasastry Ramasesha; Munirathinam Nethaji; Akhil R. Chakravarty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5660 - 5668
• a: 13.884 ± 0.003 Å
• b: 19.224 ± 0.004 Å
• c: 14.829 ± 0.003 Å
• α: 90°
• β: 97.925 ± 0.003°
• γ: 90°
• Cell volume: 3920.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1264
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No