Information card for entry 4340176

Structure parameters

• Formula: C76 H78 Cl16 Cu2 N9 O19 P
• Calculated formula: C76 H62 Cl16 Cu2 N9 O19 P
• SMILES: [Cu]123([O]=P(O[Cu]45([O]=C(O1)C1(C)C[C@@]6(C(=O)N(C(=O)[C@@](C)(C6)C1)c1cc(N6C(=O)[C@@]7(C)CC(C(O4)=[O]2)(C)C[C@](C6=O)(C)C7)c(cc1C)C)C)[n]1cccc2ccc4ccc[n]5c4c12)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1cccc2ccc4ccc[n]3c4c12.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O=N(=O)[O-].[Cu]123([O]=P(O[Cu]45([O]=C(O1)C1(C)C[C@]6(C(=O)N(C(=O)[C@](C)(C6)C1)c1cc(N6C(=O)[C@]7(C)CC(C(O4)=[O]2)(C)C[C@@](C6=O)(C)C7)c(cc1C)C)C)[n]1cccc2ccc4ccc[n]5c4c12)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1cccc2ccc4ccc[n]3c4c12.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O=N(=O)[O-]
• Title of publication: Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+ cores and their reactions with sugar phosphate esters: A substrate binding model of fructose-1,6-bisphosphatase.
• Authors of publication: Kato, Merii; Tanase, Tomoaki; Mikuriya, Masahiro
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2925 - 2941
• a: 14.401 ± 0.001 Å
• b: 23.416 ± 0.002 Å
• c: 27.261 ± 0.003 Å
• α: 90°
• β: 98.033 ± 0.005°
• γ: 90°
• Cell volume: 9102.6 ± 1.4 ų
• Cell temperature: 153.2 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 significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 2.318
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No