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Information card for entry 2020941
Preview
| Coordinates | 2020941.cif |
|---|---|
| Structure factors | 2020941.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[amino(hydrazinyl)methylidene]azanium 5,5'-[1,2,4,5-tetrazine-3,6-diylbis(azanediyl)]bis(1<i>H</i>-1,2,3,4-tetrazol-1-ide) dihydrate |
|---|---|
| Formula | C6 H20 N22 O2 |
| Calculated formula | C6 H20 N22 O2 |
| Title of publication | The synthesis, crystal structure and thermal properties of an energetic compound: the hydrated azanium salt of 3,6-bis[(1<i>H</i>-1,2,3,4-tetrazol-5-yl)amino]-1,2,4,5-tetrazine |
| Authors of publication | Liu, Qing; Chen, Xiang; Cao, Wenli; Yang, Jin; Zhang, Wenhui; Ren, Yinghui; Ma, Haixia; Zhao, Fengqi; Hu, Rongzu |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 11 |
| Pages of publication | 941 - 945 |
| a | 12.231 ± 0.006 Å |
| b | 3.919 ± 0.002 Å |
| c | 17.968 ± 0.009 Å |
| α | 90° |
| β | 92.949 ± 0.009° |
| γ | 90° |
| Cell volume | 860.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0923 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1638 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205325 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020941 via cif-deposit CGI script. |
2020941.cif 2020941.hkl |
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Users of the data should acknowledge the original authors of the
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