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Information card for entry 1554026
Preview
| Coordinates | 1554026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C H3 N3 O2 S |
|---|---|
| Calculated formula | C H3 N3 O2 S |
| SMILES | S(=O)(=O)(C)N=N#N |
| Title of publication | Methanesulfonyl Azide: Molecular Structure and Photolysis in Solid Noble Gas Matrices. |
| Authors of publication | Deng, Guohai; Li, Dingqing; Wu, Zhuang; Li, Hongmin; Bernhardt, Eduard; Zeng, Xiaoqing |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 28 |
| Pages of publication | 5590 - 5597 |
| a | 5.624 ± 0.0003 Å |
| b | 5.9498 ± 0.0003 Å |
| c | 7.6329 ± 0.0003 Å |
| α | 72.216 ± 0.004° |
| β | 70.897 ± 0.004° |
| γ | 88.601 ± 0.004° |
| Cell volume | 229 ± 0.02 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0283 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554026.cif |
| 236453 | 2019-11-24 | cif/ Adding structures of 1554026 via cif-deposit CGI script. |
1554026.cif |
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Users of the data should acknowledge the original authors of the
structural data.