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Information card for entry 2021120
Preview
| Coordinates | 2021120.cif |
|---|---|
| Structure factors | 2021120.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-({2-[6-(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]hydrazin-1-ylidene}methyl)phenol |
|---|---|
| Formula | C14 H14 N8 O |
| Calculated formula | C14 H14 N8 O |
| SMILES | n1n(c(cc1C)C)c1nnc(nn1)N/N=C/c1ccc(O)cc1 |
| Title of publication | Synthesis, crystal structure and thermal properties of an unsymmetrical 1,2,4,5-tetrazine energetic derivative |
| Authors of publication | Chen, Xiang; Zhang, Cong; Bai, Yang; Guo, Zhaoqi; Yao, Yanru; Song, Jirong; Ma, Haixia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 5.8043 ± 0.0016 Å |
| b | 31.562 ± 0.009 Å |
| c | 7.898 ± 0.002 Å |
| α | 90° |
| β | 95.86 ± 0.006° |
| γ | 90° |
| Cell volume | 1439.3 ± 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 | 0.0961 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1544 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207687 (current) | 2018-05-08 | cif/ hkl/ Adding structures of 2021120 via cif-deposit CGI script. |
2021120.cif 2021120.hkl |
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Users of the data should acknowledge the original authors of the
structural data.