Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551561
Preview
| Coordinates | 1551561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H7 Br2 N3 O |
|---|---|
| Calculated formula | C11 H7 Br2 N3 O |
| SMILES | c1(O)c(Br)cc(Br)cc1/C=N/c1cnccn1 |
| Title of publication | Molecular Planarity and Crystal Structures of <i>N</i>-Salicylideneaminopyrazine Derivatives |
| Authors of publication | SUGIYAMA, Haruki |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2018 |
| Journal volume | 34 |
| Journal issue | 0 |
| Pages of publication | 57 |
| a | 3.9508 ± 0.0004 Å |
| b | 10.8449 ± 0.0011 Å |
| c | 27.627 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1183.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216171 (current) | 2019-06-20 | cif/ Adding structures of 1551561 via cif-deposit CGI script. |
1551561.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.