Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020500
Preview
| Coordinates | 2020500.cif |
|---|---|
| Structure factors | 2020500.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Methyl-1<i>H</i>imidazol-3-ium picrate |
|---|---|
| Chemical name | 4-Methyl-1<i>H</i>-imidazol-3-ium 2,4,6-trinitrophenolate |
| Formula | C10 H9 N5 O7 |
| Calculated formula | C10 H9 N5 O7 |
| SMILES | c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1(c[nH+]c[nH]1)C |
| Title of publication | Hydrogen-bonded network in the salt 4-methyl-1H-imidazol-3-ium picrate |
| Authors of publication | Song, Xue-gang; Su, Ping; Xu, Xing-man |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 772 |
| a | 9.3079 ± 0.0017 Å |
| b | 9.4339 ± 0.0017 Å |
| c | 15.195 ± 0.003 Å |
| α | 90° |
| β | 107.835 ± 0.002° |
| γ | 90° |
| Cell volume | 1270.1 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0866 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182568 (current) | 2016-05-05 | cif/ hkl/ Adding structures of 2020500 via cif-deposit CGI script. |
2020500.cif 2020500.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.