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Information card for entry 7229925
Preview
| Coordinates | 7229925.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H6 N12 O2 |
|---|---|
| Calculated formula | C4 H6 N12 O2 |
| SMILES | [O-]n1nnnc1c1nnnn1O.Nc1[nH]nc[nH+]1 |
| Title of publication | Novel insensitive energetic-cocrystal-based BTO with good comprehensive properties |
| Authors of publication | Tao, Jingjing; Jin, Bo; Chu, Shijin; Peng, Rufang; Shang, Yu; Tan, Bisheng |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 1784 |
| a | 7.891 ± 0.004 Å |
| b | 7.425 ± 0.003 Å |
| c | 8.722 ± 0.004 Å |
| α | 90° |
| β | 108.523 ± 0.005° |
| γ | 90° |
| Cell volume | 484.6 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1453 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204974 (current) | 2018-01-09 | cif/ Adding structures of 7229925 via cif-deposit CGI script. |
7229925.cif |
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Users of the data should acknowledge the original authors of the
structural data.