Information card for entry 7042434

Structure parameters

• Formula: C52 H49 Cu2 N12 Na O9 S6
• Calculated formula: C52 H49 Cu2 N12 Na O9 S6
• SMILES: [Cu]123([O]=CN(C)C)[n]4c(C(=O)N3c3sc5c([n]3[Na]3([OH]1[Cu]16N(c7sc8c([n]37)cccc8)C(=O)c3[n]1c(C(=O)N6c1sc6c(n1)cccc6)ccc3)([O]=S(C)C)[O]=S(C)C)cccc5)cccc4C(=O)N2c1sc2c(n1)cccc2.O=CN(C)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: 11.8275 ± 0.0007 Å
• b: 13.7942 ± 0.0007 Å
• c: 37.139 ± 0.002 Å
• α: 90°
• β: 91.374 ± 0.005°
• γ: 90°
• Cell volume: 6057.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No