Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4135046
Preview
| Coordinates | 4135046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H68 F6 N10 Ni2 O6 S2 |
|---|---|
| Calculated formula | C58 H68 F6 N10 Ni2 O6 S2 |
| Title of publication | Generation and Oxidative Reactivity of a Ni(II) Superoxo Complex via Ligand-Based Redox Non-Innocence. |
| Authors of publication | McNeece, Andrew J.; Jesse, Kate; Xie, Jiaze; Filatov, Alexander S.; Anderson, John S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 12.197 ± 0.006 Å |
| b | 15.166 ± 0.008 Å |
| c | 21.97 ± 0.011 Å |
| α | 71.701 ± 0.012° |
| β | 76.17 ± 0.011° |
| γ | 69.672 ± 0.013° |
| Cell volume | 3579 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1917 |
| Residual factor for significantly intense reflections | 0.1592 |
| Weighted residual factors for significantly intense reflections | 0.3329 |
| Weighted residual factors for all reflections included in the refinement | 0.3534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252548 (current) | 2020-06-03 | cif/ Adding structures of 4135046 via cif-deposit CGI script. |
4135046.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.