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Information card for entry 7235814
Preview
| Coordinates | 7235814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5,5-bis(2,3-diaminotriazolium) 5-nitrimino1-H-tetrazolate semihydrate |
|---|---|
| Chemical name | 5,5-bis(2,3-diaminotriazolium) 5-nitrimino1-H-tetrazolate semihydrate |
| Formula | C5 H11 N16 O2.5 |
| Calculated formula | C5 H11 N16 O2.5 |
| SMILES | n1nc(n(N)c1N)c1n[nH+]c(n1N)N.O=N([O-])=Nc1nnn[nH]1.O |
| Title of publication | Thermal stabilization of energetic materials by the aromatic nitrogen-rich 4,4′,5,5′-tetraamino-3,3′-bi-1,2,4-triazolium cation |
| Authors of publication | Klapötke, Thomas M.; Schmid, Philipp. C.; Schnell, Simon; Stierstorfer, Jörg |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2015 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 2658 |
| a | 28.2349 ± 0.0008 Å |
| b | 12.8429 ± 0.0003 Å |
| c | 7.2379 ± 0.0003 Å |
| α | 90° |
| β | 94.715 ± 0.003° |
| γ | 90° |
| Cell volume | 2615.71 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235814.cif |
| 298703 | 2025-04-03 | cif/7: Fixing Z values and formulae |
7235814.cif |
| 233355 | 2019-11-23 | cif/ Adding structures of 7235811, 7235812, 7235813, 7235814, 7235815, 7235816, 7235817, 7235818, 7235819, 7235820, 7235821, 7235822, 7235823, 7235824 via cif-deposit CGI script. |
7235814.cif |
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