Information card for entry 4121792

Structure parameters

• Formula: C68 H126 Cu4 F12 N16 Na2 O19 S4
• Calculated formula: C68 H126 Cu4 F12 N16 Na2 O19 S4
• SMILES: [Cu]1234n5[n]6[Cu]78([N]9(Cc6cc5C[N]51CC[N]2(CC[N]3(CC5)C(C)C)C(C)C)CC[N]7(CC[N]8(CC9)C(C)C)C(C)C)[O]1[Na]2([O]41)([O]=C(C)C)OS(=O)(=[O][Na]1([O]3[Cu]456n7[n]8[Cu]9%10([N]%11(Cc8cc7C[N]74CC[N]5(CC[N]6(CC7)C(C)C)C(C)C)CC[N]9(CC[N]%10(CC%11)C(C)C)C(C)C)[O]13)([O]=C(C)C)OS(=O)(=[O]2)C(F)(F)F)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Weakly Coupled Biologically Relevant Cu(II)2(μ-η(1):η(1)-O2) cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions.
• Authors of publication: Dalle, Kristian E.; Gruene, Tim; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7428 - 7434
• a: 10.9645 ± 0.001 Å
• b: 12.7788 ± 0.0012 Å
• c: 17.545 ± 0.0014 Å
• α: 72.769 ± 0.007°
• β: 80.175 ± 0.007°
• γ: 84.956 ± 0.007°
• Cell volume: 2311.7 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No