Information card for entry 1551403

Structure parameters

• Formula: C29 H29 F6 N5 O8 S2 Zn
• Calculated formula: C29 H29 F6 N5 O8 S2 Zn
• SMILES: [Zn]1234(OS(=O)(=O)C(F)(F)F)[n]5ccccc5C[N]1(Cc1[n]2cccc1)CC[N]3(Cc1[n]4cccc1)Cc1c(O)ccc(O)c1.S(=O)(=O)([O-])C(F)(F)F
• 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: 13.9006 ± 0.0008 Å
• b: 16.113 ± 0.0009 Å
• c: 17.2618 ± 0.001 Å
• α: 90°
• β: 93.095 ± 0.001°
• γ: 90°
• Cell volume: 3860.7 ± 0.4 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No