Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105732
Preview
| Coordinates | 8105732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 N3 O3 |
|---|---|
| Calculated formula | C8 H5 N3 O3 |
| SMILES | O=c1[nH]cnc2cccc(N(=O)=O)c12 |
| Title of publication | Crystal structure of 5-nitroquinazolin-4(3H)-one, C8H5N3O3 |
| Authors of publication | Shi, Lei; Wang, Yu-Jiang; An, Jun-Chao; Li, Bin; Hu, Ji |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 3 |
| Pages of publication | 493 - 495 |
| a | 9.1778 ± 0.0016 Å |
| b | 7.027 ± 0.001 Å |
| c | 12.518 ± 0.002 Å |
| α | 90° |
| β | 92.93 ± 0.006° |
| γ | 90° |
| Cell volume | 806.3 ± 0.2 Å3 |
| Cell temperature | 297.98 K |
| Ambient diffraction temperature | 297.98 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277492 (current) | 2022-08-31 | cif/ Adding structures of 8105732 via cif-deposit CGI script. |
8105732.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.