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Information card for entry 7132057
Preview
| Coordinates | 7132057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H6 N8 O5 |
|---|---|
| Calculated formula | C4 H6 N8 O5 |
| SMILES | O/N=C1/N2[N-]C=C(N(=O)=O)C2=NN(=O)=N1.O[NH3+] |
| Title of publication | Synthesis of fused energetic compounds using the structural modification from local carbonyl to hydroxylamine/hydrazone |
| Authors of publication | Lei, Caijin; Xiao, Chuan; Tang, Jie; Yang, Hongwei; Zhang, Qinghua; Cheng, Guangbin |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 6.715 ± 0.002 Å |
| b | 11.775 ± 0.004 Å |
| c | 10.892 ± 0.004 Å |
| α | 90° |
| β | 93.483 ± 0.012° |
| γ | 90° |
| Cell volume | 859.6 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285876 (current) | 2023-08-26 | cif/ Adding structures of 7132055, 7132056, 7132057 via cif-deposit CGI script. |
7132057.cif |
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Users of the data should acknowledge the original authors of the
structural data.