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Information card for entry 4135601
Preview
| Coordinates | 4135601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-nitro-semicarbazid |
|---|---|
| Chemical name | 4-nitro-semicarbazid |
| Formula | C H6 N4 O4 |
| Calculated formula | C H6 N4 O4 |
| SMILES | O=N(=O)N=C([O-])N[NH3+].O |
| Title of publication | Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family. |
| Authors of publication | Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2021 |
| Journal volume | 143 |
| Journal issue | 3 |
| Pages of publication | 1323 - 1327 |
| a | 9.5532 ± 0.0003 Å |
| b | 6.3625 ± 0.0002 Å |
| c | 16.3333 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 992.77 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135601.cif |
| 261473 | 2021-02-04 | cif/ Adding structures of 4135601, 4135602, 4135603, 4135604, 4135605, 4135606, 4135607, 4135608 via cif-deposit CGI script. |
4135601.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.