Information card for entry 7042432

Structure parameters

• Formula: C30 H27 Cu2 N10 Na O7 S6
• Calculated formula: C30 H27 Cu2 N10 Na O7 S6
• SMILES: c12C(N(c3nccs3)[Cu]345N(C(c([n]13)ccc2)=O)c1[n](ccs1)[Cu]12(N(C(c3[n]1c(C(=O)N2c2nccs2)ccc3)=O)c1[n]5ccs1)[OH]4)=O.[Na+].O=S(C)C.CS(=O)C
• Title of publication: Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
• Authors of publication: Bansal, Deepak; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4617 - 4627
• a: 11.7066 ± 0.0007 Å
• b: 12.6984 ± 0.001 Å
• c: 13.6077 ± 0.001 Å
• α: 71.836 ± 0.007°
• β: 85.232 ± 0.005°
• γ: 81.455 ± 0.006°
• Cell volume: 1899.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No