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Information card for entry 4504587
Preview
| Coordinates | 4504587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-amino-1,2,4-triazole hydrochloride |
|---|---|
| Formula | C2 H5 Cl N4 |
| Calculated formula | C2 H5 Cl N4 |
| SMILES | [Cl-].Nn1cn[nH+]c1 |
| 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 | 7.1584 ± 0.0014 Å |
| b | 8.164 ± 0.0016 Å |
| c | 9.3954 ± 0.0019 Å |
| α | 90° |
| β | 102.97 ± 0.03° |
| γ | 90° |
| Cell volume | 535.07 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0599 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
4504587.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. |
4504587.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504587.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. |
4504587.cif |
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Users of the data should acknowledge the original authors of the
structural data.