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Information card for entry 8107113
Preview
| Coordinates | 8107113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,4-dinitropyrazole |
|---|---|
| Chemical name | 3,4-dinitro-1H-pyrazole |
| Formula | C3 H2 N4 O4 |
| Calculated formula | C3 H2 N4 O4 |
| SMILES | O=N(=O)c1c[nH]nc1N(=O)=O |
| Title of publication | Crystal structure of 3,4-dinitropyrazole, C3H2N4O4 |
| Authors of publication | Lizhen, Chen; Liang, Song; Duanlin, Cao; Jianlong, Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1099 - 1100 |
| a | 9.7013 ± 0.0013 Å |
| b | 12.0797 ± 0.001 Å |
| c | 9.7587 ± 0.0007 Å |
| α | 90° |
| β | 93.962 ± 0.011° |
| γ | 90° |
| Cell volume | 1140.9 ± 0.2 Å3 |
| Cell temperature | 105.3 K |
| Ambient diffraction temperature | 105.3 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282822 (current) | 2023-04-25 | cif/ Adding structures of 8107113 via cif-deposit CGI script. |
8107113.cif |
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Users of the data should acknowledge the original authors of the
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