Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4135486
Preview
| Coordinates | 4135486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ;Sc3N@C2v(7854)-C70/NiOEP/C6H6/C7H8; |
|---|---|
| Formula | C116 H55 N5 Ni Sc3 |
| Calculated formula | C116 H52 N5 Ni Sc3 |
| Title of publication | Caught in Phase Transition: Snapshot of the Metallofullerene Sc3N@C70 Rotation in the Crystal |
| Authors of publication | Hao, Yajuan; Wang, Yaofeng; Dubrovin, Vasilii; Avdoshenko, Stanislav M.; Popov, Alexey A.; Liu, Fupin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 25.67 ± 0.005 Å |
| b | 16.53 ± 0.003 Å |
| c | 17.42 ± 0.004 Å |
| α | 90° |
| β | 105.99 ± 0.03° |
| γ | 90° |
| Cell volume | 7106 ± 3 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1278 |
| Residual factor for significantly intense reflections | 0.098 |
| Weighted residual factors for significantly intense reflections | 0.3036 |
| Weighted residual factors for all reflections included in the refinement | 0.3479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.7999 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260327 (current) | 2021-01-01 | cif/ Adding structures of 4135486 via cif-deposit CGI script. |
4135486.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.