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Information card for entry 1551405
Preview
| Coordinates | 1551405.cif |
|---|---|
| Structure factors | 1551405.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-({(2-{bis{(pyridin-2-yl)methyl}amino}ethyl){(pyridin-2-yl)methyl]amino]methyl)benzene-1,4-diol methanol solvate |
|---|---|
| Formula | C28 H33 N5 O3 |
| Calculated formula | C28 H33 N5 O3 |
| SMILES | Oc1c(CN(Cc2ncccc2)CCN(Cc2ncccc2)Cc2ncccc2)cc(O)cc1.OC |
| 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 | 10.2291 ± 0.0006 Å |
| b | 11.3937 ± 0.0006 Å |
| c | 12.5182 ± 0.0007 Å |
| α | 93.769 ± 0.002° |
| β | 113.627 ± 0.001° |
| γ | 103.02 ± 0.002° |
| Cell volume | 1282.25 ± 0.13 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215936 (current) | 2019-06-13 | cif/ hkl/ Adding structures of 1551405 via cif-deposit CGI script. |
1551405.cif 1551405.hkl |
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Users of the data should acknowledge the original authors of the
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