Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7235812
Preview
| Coordinates | 7235812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5,5-bis(2,3-diaminotriazolium) 1-methyl-5-nitriminotetrazolate dihydrate |
|---|---|
| Chemical name | 5,5-bis(2,3-diaminotriazolium) 1-methyl-5-nitriminotetrazolate dihydrate |
| Formula | C8 H20 N22 O6 |
| Calculated formula | C8 H20 N22 O6 |
| 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 | 6.4916 ± 0.0003 Å |
| b | 7.9296 ± 0.0004 Å |
| c | 10.1535 ± 0.0005 Å |
| α | 87.069 ± 0.004° |
| β | 77.437 ± 0.004° |
| γ | 84.279 ± 0.004° |
| Cell volume | 507.37 ± 0.04 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
7235812.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. |
7235812.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.