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Information card for entry 4116449
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| Coordinates | Coordinates are not available: file is not found. |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H34 N8 Ni O8 |
|---|---|
| Calculated formula | C21 H28 N8 Ni O8 |
| SMILES | [Ni]123Oc4ccccc4C=[N]1[C@H](C(=O)N2[C@@H](Cc1[n]3c[nH]c1)C(=O)N)CCCNC(=[NH2+])N.O=C([O-])C.O.O.O.O |
| Title of publication | The Sal-XH Motif for Metal-Mediated Oxidative DNA-Peptide Cross-Linking |
| Authors of publication | Ann J. Stemmler; Cynthia J. Burrows |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 6956 - 6957 |
| a | 17.0767 ± 0.0003 Å |
| b | 9.1342 ± 0.0003 Å |
| c | 16.3666 ± 0.0005 Å |
| α | 90° |
| β | 101.481 ± 0.0016° |
| γ | 90° |
| Cell volume | 2501.81 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0339 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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