Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7217669
Preview
| Coordinates | 7217669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H13 Br2 N O |
|---|---|
| Calculated formula | C23 H13 Br2 N O |
| SMILES | Brc1c(O)c(/C=N/c2c3ccc4cccc5ccc(cc2)c3c45)cc(Br)c1 |
| Title of publication | Solid-state photochromism and thermochromism of N-salicylidene pyrene derivatives |
| Authors of publication | Safin, Damir A.; Bolte, Michael; Garcia, Yann |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 37 |
| Pages of publication | 8786 |
| a | 24.1672 ± 0.0015 Å |
| b | 4.0091 ± 0.0002 Å |
| c | 17.5905 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1704.32 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217669.cif |
| 180507 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76. |
7217669.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
7217669.cif |
| 123433 | 2014-09-08 | cif/ Updating files of 7217666, 7217667, 7217668, 7217669, 7217670 Original log message: Adding full bibliography for 7217666--7217670.cif. |
7217669.cif |
| 121880 | 2014-08-12 | cif/ Adding structures of 7217666, 7217667, 7217668, 7217669, 7217670 via cif-deposit CGI script. |
7217669.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.