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Information card for entry 7242172
Preview
| Coordinates | 7242172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H13 N13 O6 |
|---|---|
| Calculated formula | C9 H13 N13 O6 |
| SMILES | O=N(=O)N=N1C(=NNC=1N)c1nc(C2N(=NN(=O)=O)=C(NN=2)N)ccc1.O.O |
| Title of publication | Sandwich-like low-sensitive nitroamine explosives stabilized by hydrogen bonds and π‒π stacking interactions |
| Authors of publication | Cheng, Yanfei; Chen, Xiang; Yang, Na; Zhang, Yazhou; Ma, Haixia; Guo, Zhaoqi |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 9 |
| Pages of publication | 1953 - 1960 |
| a | 8.677 ± 0.002 Å |
| b | 9.036 ± 0.004 Å |
| c | 10.283 ± 0.004 Å |
| α | 77.57 ± 0.03° |
| β | 78.49 ± 0.03° |
| γ | 78.96 ± 0.019° |
| Cell volume | 762.2 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0697 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263724 (current) | 2021-04-05 | cif/ Updating files of 7242172, 7242173 Original log message: Adding full bibliography for 7242172--7242173.cif. |
7242172.cif |
| 261249 | 2021-01-27 | cif/ Adding structures of 7242172, 7242173 via cif-deposit CGI script. |
7242172.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.