Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311120
Preview
| Coordinates | 2311120.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Bromo-2-[(<i>E</i>)-(2-fluoro-5-nitrophenyl)iminomethyl]phenol |
|---|---|
| Formula | C13 H8 Br F N2 O3 |
| Calculated formula | C13 H8 Br F N2 O3 |
| SMILES | Brc1ccc(O)c(c1)/C=N/c1c(F)ccc(N(=O)=O)c1 |
| Title of publication | 4-Bromo-2-[(E)-(2-fluoro-5-nitro-phenyl)iminometh-yl]phenol. |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Horton, Peter N.; Abdelhamid, Antar A.; Marzouk, Adel A. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 1 |
| Pages of publication | o107 |
| a | 4.5082 ± 0.0009 Å |
| b | 19.815 ± 0.004 Å |
| c | 13.853 ± 0.003 Å |
| α | 90° |
| β | 95.484 ± 0.005° |
| γ | 90° |
| Cell volume | 1231.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0273 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0576 |
| Weighted residual factors for all reflections included in the refinement | 0.0586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311120.cif |
| 245592 | 2019-12-25 | cif/ Adding structures of 2311120 via cif-deposit CGI script. |
2311120.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.