Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519799
Preview
| Coordinates | 1519799.cif |
|---|
| Formula | C7 H5 N O5 |
|---|---|
| Calculated formula | C7 H5 N O5 |
| SMILES | c1(c(ccc(c1)N(=O)=O)O)C(=O)O |
| Title of publication | 2-Hydroxy-5-Nitrobenzoic Acid |
| Authors of publication | Montis, Riccardo; Cridlin, Rachel; Horton, Peter N.; Male, Louise |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2007 |
| Pages of publication | 343 |
| a | 5.1231 ± 0.0002 Å |
| b | 8.7759 ± 0.0003 Å |
| c | 9.2683 ± 0.0003 Å |
| α | 62.246 ± 0.002° |
| β | 75.259 ± 0.002° |
| γ | 82.642 ± 0.002° |
| Cell volume | 356.6 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 137101 (current) | 2015-05-21 | cif/ Adding structures of 1519799 via cif-deposit CGI script. |
1519799.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.