Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8104817
Preview
| Coordinates | 8104817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br Cl N2 O2 |
|---|---|
| Calculated formula | C14 H10 Br Cl N2 O2 |
| SMILES | Brc1ccc(C(=O)N/N=C/c2cccc(c2O)Cl)cc1 |
| Title of publication | Crystal structure of (E)-4-bromo-N′-(3-chloro-2-hydroxybenzylidene)benzohydrazide, C14H10BrClN2O2 |
| Authors of publication | Xu, Xindi; Ma, Xun; Huang, Meifen; Li, Tianyu; Wu, Qiong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 2 |
| Pages of publication | 317 - 318 |
| a | 32.4137 ± 0.0012 Å |
| b | 4.6683 ± 0.0002 Å |
| c | 8.8873 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1344.8 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.0611 |
| 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 |
|---|---|---|---|
| 273865 (current) | 2022-03-21 | cif/ Adding structures of 8104817 via cif-deposit CGI script. |
8104817.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.