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Information card for entry 4133312
Preview
| Coordinates | 4133312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H10 N12 O7 |
|---|---|
| Calculated formula | C3 H10 N12 O7 |
| Title of publication | Conjugated Energetic Salts Based on Fused Rings: Insensitive and Highly Dense Materials. |
| Authors of publication | Hu, Lu; Yin, Ping; Zhao, Gang; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Gao, Haixiang; Shreeve, Jean'ne M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 44 |
| Pages of publication | 15001 - 15007 |
| a | 25.8059 ± 0.0005 Å |
| b | 11.555 ± 0.0002 Å |
| c | 8.0141 ± 0.0002 Å |
| α | 90° |
| β | 93.927 ± 0.001° |
| γ | 90° |
| Cell volume | 2384.09 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4133312.cif |
| 243133 | 2019-11-26 | cif/ Adding structures of 4133312 via cif-deposit CGI script. |
4133312.cif |
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Users of the data should acknowledge the original authors of the
structural data.