Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118644
Preview
| Coordinates | 7118644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H2 Br2 F6 N2 |
|---|---|
| Calculated formula | C12 H2 Br2 F6 N2 |
| SMILES | Brc1c(/N=N\c2c(F)cc(F)c(F)c2Br)c(F)cc(F)c1F |
| Title of publication | Azo⋯phenyl stacking: a persistent self-assembly motif guides the assembly of fluorinated cis-azobenzenes into photo-mechanical needle crystals |
| Authors of publication | Bushuyev, Oleksandr S.; Tomberg, Anna; Vinden, Joanna R.; Moitessier, Nicolas; Barrett, Christopher J.; Friščić, Tomislav |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2103 - 2106 |
| a | 11.412 ± 0.003 Å |
| b | 10.891 ± 0.003 Å |
| c | 11.216 ± 0.003 Å |
| α | 90° |
| β | 104.541 ± 0.003° |
| γ | 90° |
| Cell volume | 1349.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118644.cif |
| 209676 | 2018-08-14 | cif/7/11/ Updating bibliography in entries 7118643-7118651, 7118709-7118717. Marking entries 7118709-7118717 as duplicates of entries 7118643-7118651. |
7118644.cif |
| 175133 | 2016-01-27 | cif/ Adding structures of 7118643, 7118644, 7118645, 7118646, 7118647, 7118648, 7118649, 7118650, 7118651 via cif-deposit CGI script. |
7118644.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.