Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108652
Preview
| Coordinates | 2108652.cif |
|---|---|
| Structure factors | 2108652.hkl |
| Original paper (by DOI) | HTML |
| Formula | Cl Na |
|---|---|
| Calculated formula | Cl Na |
| SMILES | [Cl-].[Na+] |
| Title of publication | Orbital-free quantum crystallography: view on forces in crystals |
| Authors of publication | Tsirelson, Vladimir; Stash, Adam |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 5.6035 ± 0.0005 Å |
| b | 5.6035 ± 0.0005 Å |
| c | 5.6035 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 175.95 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 225 |
| Hermann-Mauguin space group symbol | F m -3 m |
| Hall space group symbol | -F 4 2 3 |
| Residual factor for all reflections | 0.0152 |
| Residual factor for significantly intense reflections | 0.0152 |
| Weighted residual factors for significantly intense reflections | 0.0347 |
| Weighted residual factors for all reflections included in the refinement | 0.0347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.718 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255582 (current) | 2020-08-22 | cif/ hkl/ Adding structures of 2108652 via cif-deposit CGI script. |
2108652.cif 2108652.hkl |
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.