Information card for entry 1551404

Structure parameters

• Formula: C31 H34 F6 N6 O9 S2 Zn
• Calculated formula: C31 H34 F6 N6 O9 S2 Zn
• SMILES: [Zn]1234([n]5c(C[N]1(CC[N]3(Cc1c(O)ccc(O)c1)Cc1[n]2cccc1)Cc1[n]4cccc1)cccc5)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Superoxide dismutase activity enabled by a redox-active ligand rather than metal
• Authors of publication: Meghan B. Ward; Andreas Scheitler; Meng Yu; Laura Senft; Annika S. Zillmann; John D. Gorden; Dean D. Schwartz; Ivana Ivanovic-Burmazovic; Christian R. Goldsmith
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 1207 - 1212
• a: 16.6985 ± 0.0016 Å
• b: 12.4092 ± 0.0012 Å
• c: 17.7201 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3671.9 ± 0.6 ų
• Cell temperature: 180.45 K
• Ambient diffraction temperature: 180.45 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes