Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240997
Preview
| Coordinates | 2240997.cif |
|---|---|
| Structure factors | 2240997.hkl |
| Original IUCr paper | HTML |
| Common name | DNI |
|---|---|
| Chemical name | 4,5-Dinitro-1<i>H</i>-imidazole |
| Formula | C3 H2 N4 O4 |
| Calculated formula | C3 H2 N4 O4 |
| SMILES | N(=O)(=O)c1[nH]cnc1N(=O)=O |
| Title of publication | Crystal structure of 4,5-dinitro-1<i>H</i>-imidazole |
| Authors of publication | Windler, G. Kenneth; Scott, Brian L.; Tomson, Neil C.; Leonard, Philip W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o634 |
| a | 11.4797 ± 0.0009 Å |
| b | 8.8205 ± 0.0007 Å |
| c | 11.802 ± 0.001 Å |
| α | 90° |
| β | 107.827 ± 0.001° |
| γ | 90° |
| Cell volume | 1137.65 ± 0.16 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.601 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240997.cif 2240997.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240997.cif 2240997.hkl |
| 153382 | 2015-08-13 | cif/ hkl/ Adding structures of 2240997 via cif-deposit CGI script. |
2240997.cif 2240997.hkl |
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.