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Information card for entry 7061664
Preview
| Coordinates | 7061664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H N7 O7 |
|---|---|
| Calculated formula | C4 H N7 O7 |
| SMILES | O=C1N(N=C(N(=O)=O)C1=N#N)C(N(=O)=O)N(=O)=O |
| Title of publication | Simple methods for the introduction of nitrate ester, amino and diazo-oxide substituents into dinitromethylpyrazole |
| Authors of publication | Zhang, Xiya; Lin, Xiangyang |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 29 |
| Pages of publication | 14186 - 14191 |
| a | 5.4325 ± 0.0003 Å |
| b | 13.6955 ± 0.0008 Å |
| c | 12.3557 ± 0.0007 Å |
| α | 90° |
| β | 93.876 ± 0.002° |
| γ | 90° |
| Cell volume | 917.17 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0825 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276934 (current) | 2022-07-26 | cif/ Adding structures of 7061664, 7061665, 7061666 via cif-deposit CGI script. |
7061664.cif |
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Users of the data should acknowledge the original authors of the
structural data.