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Information card for entry 2021938
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| Coordinates | 2021938.cif |
|---|---|
| Structure factors | 2021938.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(5-amino-1,2,4-triazol-3-yl)methane |
|---|---|
| Formula | C5 H8 N8 |
| Calculated formula | C5 H8 N8 |
| SMILES | c1(Cc2nc(N)[nH]n2)n[nH]c(N)n1 |
| Title of publication | Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane |
| Authors of publication | Li, Hongya; Yan, Biao; Ma, Haixia; Sun, Zhiyong; Ma, Yajun; Zhang, Zhifang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 1 |
| Pages of publication | 64 - 68 |
| a | 18.632 ± 0.003 Å |
| b | 19.933 ± 0.003 Å |
| c | 4.3095 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1600.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246409 (current) | 2020-01-01 | cif/ hkl/ Adding structures of 2021938 via cif-deposit CGI script. |
2021938.cif 2021938.hkl |
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