Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7201313
Preview
| Coordinates | 7201313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | C3 H7 N10, N O3, H2 O |
|---|---|
| Formula | C3 H9 N11 O4 |
| Calculated formula | C3 H9 N11 O4 |
| SMILES | c1(n[nH]nn1)n1c(N)[n+](c(N)n1)N.N(=O)(=O)[O-].O |
| Title of publication | A thermally stable nitrogen-rich energetic material—3,4,5-triamino-1-tetrazolyl-1,2,4-triazole (TATT) |
| Authors of publication | Tao, Guo-Hong; Twamley, Brendan; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2009 |
| Journal volume | 19 |
| Journal issue | 32 |
| Pages of publication | 5850 |
| a | 13.7734 ± 0.0008 Å |
| b | 10.4858 ± 0.0006 Å |
| c | 7.0995 ± 0.0004 Å |
| α | 90° |
| β | 102.906 ± 0.001° |
| γ | 90° |
| Cell volume | 999.44 ± 0.1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7201313.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7201313.cif |
| 180344 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/13. |
7201313.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201313.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201313.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201313.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.