Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7232061
Preview
| Coordinates | 7232061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H2 N14 O2 |
|---|---|
| Calculated formula | C6 H2 N14 O2 |
| Title of publication | Boosting the performance of energetic materials through thermally-induced conformational transition |
| Authors of publication | Liu, Yang; Shen, Cheng; Lu, Ming |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 796 |
| a | 5.7955 ± 0.0012 Å |
| b | 9.7961 ± 0.0019 Å |
| c | 19.767 ± 0.004 Å |
| α | 90° |
| β | 92.904 ± 0.007° |
| γ | 90° |
| Cell volume | 1120.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232061.cif |
| 223551 | 2019-11-07 | cif/ Updating files of 7232060, 7232061 Original log message: Adding full bibliography for 7232060--7232061.cif. |
7232061.cif |
| 212752 | 2018-12-23 | cif/ Adding structures of 7232060, 7232061 via cif-deposit CGI script. |
7232061.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.