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Information card for entry 4331494
Preview
| Coordinates | 4331494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,5-Diamino-1H-tetrazolium iodide |
|---|---|
| Formula | C2 H7 I N6 |
| Calculated formula | C2 H7 I N6 |
| SMILES | [I-].n1(nn[n+](c1N)C)N |
| Title of publication | Derivatives of 1,5-Diamino-1H-tetrazole: A New Family of Energetic Heterocyclic-Based Salts |
| Authors of publication | Gálvez-Ruiz, Juan Carlos; Holl, Gerhard; Karaghiosoff, Konstantin; Klapötke, Thomas M.; Löhnwitz, Karolin; Mayer, Peter; Nöth, Heinrich; Polborn, Kurt; Rohbogner, Christoph J.; Suter, Max; Weigand, Jan J. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 12 |
| Pages of publication | 4237 - 4253 |
| a | 8.9104 ± 0.0009 Å |
| b | 16.506 ± 0.0019 Å |
| c | 5.4554 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 802.35 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331494.cif |
| 179417 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/14. |
4331494.cif |
| 97655 | 2014-01-29 | cif/ Adding structures of 4331494 via cif-deposit CGI script. |
4331494.cif |
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Users of the data should acknowledge the original authors of the
structural data.