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Information card for entry 7061666
Preview
| Coordinates | 7061666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H8 N8 O9 |
|---|---|
| Calculated formula | C4 H8 N8 O9 |
| SMILES | O=N([O-])=C(n1nc(N(=O)=O)c(N)c1N(=O)=O)N(=O)=O.O.[NH4+] |
| 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 | 10.9418 ± 0.0019 Å |
| b | 15.988 ± 0.003 Å |
| c | 6.7678 ± 0.001 Å |
| α | 90° |
| β | 100.161 ± 0.006° |
| γ | 90° |
| Cell volume | 1165.4 ± 0.3 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.0801 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.0604 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1145 |
| 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. |
7061666.cif |
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Users of the data should acknowledge the original authors of the
structural data.