Information card for entry 4317477

Structure parameters

• Formula: C37 H42 Cl2 Cu2 N6 O12
• Calculated formula: C37 H42 Cl2 Cu2 N6 O12
• SMILES: [Cu]1234[O]5c6c(cc(OC)cc6C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)C[N]12[Cu]5([OH]4)([n]3c(C1)cccc3)[n]1c(C2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCCC1
• Title of publication: Dicopper(II) Complexes of H-BPMP-Type Ligands: pH-Induced Changes of Redox, Spectroscopic (19F NMR Studies of Fluorinated Complexes), Structural Properties, and Catecholase Activities
• Authors of publication: C. Belle; C. Beguin; I. Gautier-Luneau; S. Hamman; C. Philouze; J. L. Pierre; F. Thomas; S. Torelli; E. Saint-Aman; M. Bonin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 479 - 491
• a: 13.278 ± 0.003 Å
• b: 16.786 ± 0.003 Å
• c: 17.673 ± 0.004 Å
• α: 90°
• β: 91.25 ± 0.03°
• γ: 90°
• Cell volume: 3938.1 ± 1.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0579
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections: 1.952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No