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Information card for entry 4135608
Preview
| Coordinates | 4135608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | methyl nitrocarbamate |
|---|---|
| Chemical name | methyl nitrocarbamate |
| Formula | C2 H4 N2 O4 |
| Calculated formula | C2 H4 N2 O4 |
| SMILES | O(C(=O)NN(=O)=O)C |
| 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 | 7.6411 ± 0.001 Å |
| b | 7.7969 ± 0.0011 Å |
| c | 8.3332 ± 0.0013 Å |
| α | 99.142 ± 0.012° |
| β | 90.045 ± 0.012° |
| γ | 103.622 ± 0.012° |
| Cell volume | 475.99 ± 0.12 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4135608.cif |
| 261473 | 2021-02-04 | cif/ Adding structures of 4135601, 4135602, 4135603, 4135604, 4135605, 4135606, 4135607, 4135608 via cif-deposit CGI script. |
4135608.cif |
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Users of the data should acknowledge the original authors of the
structural data.