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Information card for entry 2300004
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| Coordinates | 2300004.cif |
|---|---|
| Structure factors | 2300004.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one |
|---|---|
| Formula | C2 H2 N4 O3 |
| Calculated formula | C2 H2 N4 O3 |
| SMILES | [nH]1nc([nH]c1=O)N(=O)=O |
| Title of publication | Energetic materials: variable-temperature crystal structure of β-NTO |
| Authors of publication | Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2003 |
| Journal volume | 36 |
| Journal issue | 2 |
| Pages of publication | 280 - 285 |
| a | 9.3129 ± 0.0004 Å |
| b | 5.4458 ± 0.0002 Å |
| c | 9.0261 ± 0.0003 Å |
| α | 90° |
| β | 101.464 ± 0.001° |
| γ | 90° |
| Cell volume | 448.64 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for all reflections | 0.0931 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Goodness-of-fit parameter for all reflections | 1.104 |
| Goodness-of-fit parameter for significantly intense reflections | 1.104 |
| Diffraction radiation wavelength | 0.56086 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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