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Information card for entry 7237653
Preview
| Coordinates | 7237653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H2 N8 O2 |
|---|---|
| Calculated formula | C3 H2 N8 O2 |
| Title of publication | Multipurpose [1,2,4]triazolo[4,3-b][1,2,4,5] tetrazine-based energetic materials |
| Authors of publication | Liu, Yingle; Zhao, Gang; Tang, Yongxing; Zhang, Jichuan; Hu, Lu; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2019 |
| Journal volume | 7 |
| Journal issue | 13 |
| Pages of publication | 7875 |
| a | 6.934 ± 0.0002 Å |
| b | 12.4025 ± 0.0004 Å |
| c | 15.5088 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1333.74 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7237653.cif |
| 238474 | 2019-11-24 | cif/ Adding structures of 7237653, 7237654, 7237655, 7237656, 7237657 via cif-deposit CGI script. |
7237653.cif |
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Users of the data should acknowledge the original authors of the
structural data.