Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518447
Preview
| Coordinates | 1518447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 F6 |
|---|---|
| Calculated formula | C67 F6 |
| SMILES | Fc1c2c(c(F)c(F)c1F)C(F)(F)C13C42c2c5c6c7c8c2c2c4c4c9c%10c%11c%12c%13c%14c%15c%16c%17c(c1c5c1c%17c5c%17c(c61)c1c7c6c8c7c8c%18c%19c%20c%21c(c(c%165)c%14c%21c5c%13c%10c(c8c9c27)c%195)c%17c1c%20c6%18)c(c3c4%11)c%12%15 |
| Title of publication | A faux hawk fullerene with PCBM-like properties |
| Authors of publication | San, Long K.; Bukovsky, Eric V.; Larson, Bryon W.; Whitaker, James B.; Deng, S. H. M.; Kopidakis, Nikos; Rumbles, Garry; Popov, Alexey A.; Chen, Yu-Sheng; Wang, Xue-Bin; Boltalina, Olga V.; Strauss, Steven H. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1801 |
| a | 9.9998 ± 0.0006 Å |
| b | 20.6538 ± 0.0012 Å |
| c | 31.3512 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6475.1 ± 0.7 Å3 |
| Cell temperature | 15 ± 2 K |
| Ambient diffraction temperature | 15 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0865 |
| Residual factor for significantly intense reflections | 0.0732 |
| Weighted residual factors for significantly intense reflections | 0.1576 |
| Weighted residual factors for all reflections included in the refinement | 0.1633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518447.cif |
| 133109 | 2015-03-06 | cif/ Updating files of 1518447 Original log message: Adding full bibliography for 1518447.cif. |
1518447.cif |
| 128790 | 2014-12-17 | cif/ Adding structures of 1518447 via cif-deposit CGI script. |
1518447.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.