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Information card for entry 4134132
Preview
| Coordinates | 4134132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H10 N8 O3 S |
|---|---|
| Calculated formula | C6 H10 N8 O3 S |
| SMILES | O=N(=O)c1c(N)c(N)nn2nnnc12.O=S(C)C |
| Title of publication | Nitrogen-Rich Tetrazolo[1,5-b]pyridazine: Promising Building Block for Advanced Energetic Materials. |
| Authors of publication | Huang, Wei; Tang, Yongxing; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 9.1503 ± 0.0006 Å |
| b | 5.3942 ± 0.0003 Å |
| c | 22.8539 ± 0.0014 Å |
| α | 90° |
| β | 92.5446 ± 0.0016° |
| γ | 90° |
| Cell volume | 1126.92 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4134132.cif |
| 247956 | 2020-02-08 | cif/ Adding structures of 4134132 via cif-deposit CGI script. |
4134132.cif |
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Users of the data should acknowledge the original authors of the
structural data.