Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554629
Preview
| Coordinates | 1554629.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H6 N8 O8 |
|---|---|
| Calculated formula | C6 H6 N8 O8 |
| SMILES | n1c(N(N(=O)=O)C)c(nc(N(=O)=O)c1N(N(=O)=O)C)N(=O)=O |
| Title of publication | Customization of the molecular structure to modulate the crystal packing style of energetic materials |
| Authors of publication | Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen |
| Journal of publication | Molecular Systems Design & Engineering |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 1032 |
| a | 11.0661 ± 0.0015 Å |
| b | 13.9316 ± 0.0019 Å |
| c | 15.839 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2441.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237910 (current) | 2019-11-24 | cif/ Adding structures of 1554627, 1554628, 1554629 via cif-deposit CGI script. |
1554629.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.