Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107254
Preview
| Coordinates | 8107254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H5 N9 O6 |
|---|---|
| Calculated formula | C5 H5 N9 O6 |
| SMILES | O=N(=O)c1[n-]c(N(=O)=O)c(n1)N(=O)=O.Nc1[nH]cn[nH+]1 |
| Title of publication | The crystal structure of 3-amino-1,2,4-triazolium 2,4,5-trinitroimidazolate, C5H5O6N9 |
| Authors of publication | Huipeng, Zhao; Pengbao, Lian; Yumin, Yan; Lizhen, Chen; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 927 - 928 |
| a | 5.6068 ± 0.0002 Å |
| b | 10.0191 ± 0.0004 Å |
| c | 18.3799 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1032.49 ± 0.07 Å3 |
| Cell temperature | 140 K |
| Ambient diffraction temperature | 140 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0728 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283961 (current) | 2023-05-23 | cif/ Adding structures of 8107254 via cif-deposit CGI script. |
8107254.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.