Information card for entry 7042430

Structure parameters

• Formula: C28 H32 Cu2 N10 Na0 O7 S5
• Calculated formula: C28 H30 Cu2 N10 O7 S5
• SMILES: c1c2C(=O)[N](=C3NCCS3)[Cu]345[N]6=C(N7C(=O)c8[n]9[Cu]7(N(C(c9ccc8)=O)C7=NCCS7)([OH]5)[N]5=C(N3C(=O)c([n]24)cc1)SCC5)SCC6.S(=O)(C)C.O
• 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: 11.4773 ± 0.001 Å
• b: 12.5497 ± 0.0009 Å
• c: 14.462 ± 0.0009 Å
• α: 104.578 ± 0.006°
• β: 108.957 ± 0.007°
• γ: 91.628 ± 0.007°
• Cell volume: 1892.8 ± 0.3 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: 0.0745
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No