Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7225438
Preview
| Coordinates | 7225438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H9 Br N2 O |
|---|---|
| Calculated formula | C12 H9 Br N2 O |
| SMILES | Brc1ccc(c(c1)/C=N/c1cccnc1)O |
| Title of publication | C‒H⋯Br‒C vs. C‒Br⋯Br‒C vs. C‒Br⋯N bonding in molecular self-assembly of pyridine-containing dyes |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Garcia, Yann |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 59 |
| Pages of publication | 53669 |
| a | 4.5103 ± 0.0003 Å |
| b | 19.8005 ± 0.0015 Å |
| c | 12.1942 ± 0.0008 Å |
| α | 90° |
| β | 95.592 ± 0.007° |
| γ | 90° |
| Cell volume | 1083.83 ± 0.13 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183274 (current) | 2016-06-03 | cif/ Adding structures of 7225438, 7225439 via cif-deposit CGI script. |
7225438.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.