Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549188
Preview
| Coordinates | 1549188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H4 Br2 Cl2 |
|---|---|
| Calculated formula | C1.99992 H3.99984 Br2.00016 Cl2.00016 Sp |
| Title of publication | An order‒disorder phase transition in the van der Waals based solvate of C60 and CClBrH2 |
| Authors of publication | Ye, Jin; Barrio, Maria; Céolin, René; Qureshi, Navid; Negrier, Philippe; Rietveld, Ivo B.; Tamarit, Josep Lluís |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 2729 |
| a | 10.056 ± 0.003 Å |
| b | 10.056 ± 0.003 Å |
| c | 10.07 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 881.9 ± 0.4 Å3 |
| Cell temperature | 333 K |
| Ambient diffraction temperature | 333 K |
| Number of distinct elements | 4 |
| Space group number | 191 |
| Hermann-Mauguin space group symbol | P 6/m m m |
| Hall space group symbol | -P 6 2 |
| Residual factor R(I) for significantly intense reflections | 7.2171 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229016 (current) | 2019-11-17 | cif/ Updating files of 1549188, 1549189 Original log message: Adding full bibliography for 1549188--1549189.cif. |
1549188.cif |
| 207227 | 2018-04-05 | cif/ Adding structures of 1549188 via cif-deposit CGI script. |
1549188.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.