Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242683
Preview
| Coordinates | 2242683.cif |
|---|---|
| Structure factors | 2242683.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromo-2-{[2-(5-bromo-2-nitrophenyl)hydrazin-1-ylidene]methyl}-5-fluorophenol |
|---|---|
| Formula | C13 H8 Br2 F N3 O3 |
| Calculated formula | C13 H8 Br2 F N3 O3 |
| SMILES | Brc1ccc(N(=O)=O)c(N/N=C/c2cc(Br)c(F)cc2O)c1 |
| Title of publication | Synthesis, crystallographic analysis and Hirshfeld surface analysis of 4-bromo-2-{[2-(5-bromo-2-nitrophenyl)hydrazin-1-ylidene]methyl}-5-fluorophenol |
| Authors of publication | Yaman, Mavise; Aydemir, Ercan; Dege, Necmi; Agar, Erbil; Iskenderov, Turganbay S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1628 - 1632 |
| a | 16.136 ± 0.0014 Å |
| b | 4.1745 ± 0.0003 Å |
| c | 21.468 ± 0.002 Å |
| α | 90° |
| β | 95.026 ± 0.007° |
| γ | 90° |
| Cell volume | 1440.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1306 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.839 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217635 (current) | 2019-08-21 | cif/2/ The '_cell_lenght_a' data item was moved out of a data loop in entry 2242683. |
2242683.cif 2242683.hkl |
| 211565 | 2018-10-20 | cif/ hkl/ Adding structures of 2242683 via cif-deposit CGI script. |
2242683.cif 2242683.hkl |
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.