Theoretical Crystallography Open Database
- TCOD Home
- Accessing Data
- Add Your Data
- Documentation
Information card for entry 20000175
Preview
| Coordinates | 20000175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H11 Al O5 |
|---|---|
| Calculated formula | C8 H11 Al O5 |
| Title of publication | Prediction of flexibility of metal‒organic frameworks CAU-13 and NOTT-300 by first principles molecular simulations |
| Authors of publication | Ortiz, Aurélie U.; Boutin, Anne; Coudert, François-Xavier |
| Journal of publication | Chemical Communications |
| Year of publication | 2014 |
| Journal volume | 50 |
| Journal issue | 44 |
| Pages of publication | 5867 - 5870 |
| a | 13.442 ± 0 Å |
| b | 6.7151 ± 0 Å |
| c | 15.4107 ± 0 Å |
| α | 90 ± 0° |
| β | 95.985 ± 0° |
| γ | 90 ± 0° |
| Cell volume | 1383.45 Å3 |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | I 1 2/m 1 |
| Hall symmetry space group | -I 2y |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275 (current) | 2015-06-16 | cif/ Replacing tag _cod_database_code -> _tcod_database_code. |
20000175.cif |
| 193 | 2014-10-06 | cif/ Adding structures of 20000175 via cif-deposit CGI script. |
20000175.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.