Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105939
Preview
| Coordinates | 8105939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 Br N2 |
|---|---|
| Calculated formula | C12 H9 Br N2 |
| SMILES | Brc1ccc(/N=C/c2ncccc2)cc1 |
| Title of publication | Crystal structure of (E)-4-bromo-N-(pyridin-2-ylmethylene)aniline, C12H9BrN2 |
| Authors of publication | Diko, Nyameka; Zamisa, Sizwe J.; Friedrich, Holger B.; Shozi, Mzamo L. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 1069 - 1070 |
| a | 19.2197 ± 0.0012 Å |
| b | 4.8579 ± 0.0003 Å |
| c | 11.4679 ± 0.0009 Å |
| α | 90° |
| β | 106.88 ± 0.004° |
| γ | 90° |
| Cell volume | 1024.6 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 K |
| Number of distinct elements | 4 |
| 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278706 (current) | 2022-10-21 | cif/ Adding structures of 8105939 via cif-deposit CGI script. |
8105939.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.