Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4504591
Preview
| Coordinates | 4504591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,4-diamino-1,2,4-triazolium chloride |
|---|---|
| Formula | C2 H6 Cl N5 |
| Calculated formula | C2 H6 Cl N5 |
| SMILES | [Cl-].n1(nc[n+](N)c1)N |
| Title of publication | Lattice Architecture and Hydrogen-Bonding Networks ofN-Aminoazolium andN,N‘-Diaminoazolium Chlorides |
| Authors of publication | Laus, G.; Kahlenberg, V.; Többens, D. M.; Jetti, R. K. R.; Griesser, U. J.; Schütz, J.; Kristeva, E.; Wurst, K.; Schottenberger, H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 404 |
| a | 5.6109 ± 0.0005 Å |
| b | 6.778 ± 0.0009 Å |
| c | 16.3497 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 621.79 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504591.cif |
| 179580 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/45. |
4504591.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504591.cif |
| 47435 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504587, 4504588, 4504589, 4504590, 4504591, 4504592, 4504593 via cif-deposit CGI script. |
4504591.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.