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Information card for entry 2022237
Preview
| Coordinates | 2022237.cif |
|---|---|
| Structure factors | 2022237.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate |
|---|---|
| Formula | C5 H12 N10 O |
| Calculated formula | C5 H12 N10 O |
| SMILES | n1(N)c(nnc1N)Cc1n(N)c(nn1)N.O |
| Title of publication | Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate |
| Authors of publication | Yan, Biao; Li, Hongya; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 9 |
| a | 5.4364 ± 0.001 Å |
| b | 5.6202 ± 0.0011 Å |
| c | 15.844 ± 0.003 Å |
| α | 83.623 ± 0.003° |
| β | 87.617 ± 0.003° |
| γ | 86.146 ± 0.003° |
| Cell volume | 479.72 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022237.cif 2022237.hkl |
| 255340 | 2020-08-15 | cif/ hkl/ Adding structures of 2022237 via cif-deposit CGI script. |
2022237.cif 2022237.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.