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Information card for entry 7125723
Preview
| Coordinates | 7125723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H5 N8 O2.5 |
|---|---|
| Calculated formula | C4 H5 N8 O2.5 |
| SMILES | O.O=N(=O)c1c(N)nn2nnnc2c1N |
| Title of publication | 5,6-Fused bicyclic tetrazolo-pyridazine energetic materials. |
| Authors of publication | Chen, Sitong; Liu, Yuji; Feng, Yongan; Yang, Xianjin; Zhang, Qinghua |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 10 |
| Pages of publication | 1493 - 1496 |
| a | 12.2036 ± 0.0015 Å |
| b | 4.6757 ± 0.0005 Å |
| c | 25.698 ± 0.003 Å |
| α | 90° |
| β | 93.484 ± 0.007° |
| γ | 90° |
| Cell volume | 1463.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1085 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298703 (current) | 2025-04-03 | cif/7: Fixing Z values and formulae |
7125723.cif |
| 248801 | 2020-03-05 | cif/ Updating files of 7125722, 7125723, 7125724, 7125725 Original log message: Adding full bibliography for 7125722--7125725.cif. |
7125723.cif |
| 246451 | 2020-01-03 | cif/ Adding structures of 7125722, 7125723, 7125724, 7125725 via cif-deposit CGI script. |
7125723.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.