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Information card for entry 1551404
Preview
| Coordinates | 1551404.cif |
|---|---|
| Structure factors | 1551404.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215935 (current) | 2019-06-13 | cif/ hkl/ Adding structures of 1551404 via cif-deposit CGI script. |
1551404.cif 1551404.hkl |
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Users of the data should acknowledge the original authors of the
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