Information card for entry 4121791

Structure parameters

• Formula: C68 H126 Cu4 F12 N16 Na2 O19 S4
• Calculated formula: C68 H126 Cu4 F12 N16 Na2 O19 S4
• SMILES: [Na]12([O]=S(=O)(O[Na]3([O]=S(=O)(O2)C(F)(F)F)([O]=C(C)C)[O]2[Cu]456[n]7n8[Cu]9%10([N]%11(Cc8cc7C[N]74CC[N]5(C(C)C)CC[N]6(C(C)C)CC7)CC[N]9(CC[N]%10(CC%11)C(C)C)C(C)C)[O]32)C(F)(F)F)([O]=C(C)C)[O]2[Cu]345[n]6n7[Cu]89([N]%10(Cc7cc6C[N]63CC[N]4(C(C)C)CC[N]5(C(C)C)CC6)CC[N]8(CC[N]9(CC%10)C(C)C)C(C)C)[O]12.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: 10.936 ± 0.005 Å
• b: 12.8 ± 0.03 Å
• c: 17.594 ± 0.01 Å
• α: 72.65 ± 0.06°
• β: 80.27 ± 0.07°
• γ: 85.76 ± 0.02°
• Cell volume: 2316 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2509
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.82657 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No