Information card for entry 7021303

Structure parameters

• Formula: C31 H22 Cl3 Cu2 N6 O2 S2
• Calculated formula: C31 H22 Cl3 Cu2 N6 O2 S2
• SMILES: [Cu]1234[Cu]5([Cl]1)([S]=C1N4C(=Cc4[n]3cccc4)C(=O)N1c1ccccc1)[n]1ccccc1C=C1N5C(=[S]2)N(C1=O)c1ccccc1.ClCCl
• Title of publication: Cleavage of the C-S bond with the formation of a binuclear copper complex with 2-thiolato-3-phenyl-5-(pyridine-2-ylmethylene)-3,5-dihydro-4H-imidazole-4-one. A new mimic of the active site of N2O reductase.
• Authors of publication: Majouga, Alexander G.; Beloglazkina, Elena K.; Moiseeva, Anna A.; Shilova, Olga V.; Manzheliy, Eugeniy A.; Lebedeva, Maria A.; Davies, E. Stephen; Khlobystov, Andrei N.; Zyk, Nikolay V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 18
• Pages of publication: 6290 - 6293
• a: 20.618 ± 0.003 Å
• b: 32.001 ± 0.004 Å
• c: 9.7898 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6459.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No