Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7244718
Preview
| Coordinates | 7244718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H5 N7 O10 |
|---|---|
| Calculated formula | C9 H5 N7 O10 |
| SMILES | N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.N(=O)(=O)c1ncn(N(=O)=O)c1 |
| Title of publication | Two novel TNB energetic cocrystals with low melting point: a potential strategy to construct melt cast explosive carriers |
| Authors of publication | Qiao, Shen; Wang, Jianhua; Yu, Yanwu; Liu, Yucun; Yang, Zongwei; Li, Hongzhen |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.4839 ± 0.0005 Å |
| b | 10.5895 ± 0.0008 Å |
| c | 20.8436 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1431.15 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0301 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274404 (current) | 2022-04-07 | cif/ Adding structures of 7244718, 7244719 via cif-deposit CGI script. |
7244718.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.