Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517124
Preview
| Coordinates | 4517124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H2 N14 O4 |
|---|---|
| Calculated formula | C6 H2 N14 O4 |
| SMILES | c1(nn(c2c(nn(c12)c1n[nH]nn1)N(=O)=O)c1n[nH]nn1)N(=O)=O |
| Title of publication | Synthesis of Thermally Stable and Insensitive Energetic Materials by Incorporating the Tetrazole Functionality into Fused Ring 3,6-Dinitropyrazolo-[4,3-c]Pyrazole Framework. |
| Authors of publication | Xia, Honglei; Zhang, Wenquan; Jin, Yunhe; Song, Siwei; Wang, Kangcai; Zhang, Qinghua |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| a | 5.043 ± 0.003 Å |
| b | 9.76 ± 0.005 Å |
| c | 12.363 ± 0.006 Å |
| α | 90° |
| β | 101.057 ± 0.011° |
| γ | 90° |
| Cell volume | 597.2 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1148 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1587 |
| Weighted residual factors for all reflections included in the refinement | 0.2192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242131 (current) | 2019-11-26 | cif/ Adding structures of 4517124 via cif-deposit CGI script. |
4517124.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.