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Information card for entry 4103598
Preview
| Coordinates | 4103598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HNTX |
|---|---|
| Chemical name | hydroxylammonium 5-nitro-2H-tetrazol-2-olate |
| Formula | C H4 N6 O4 |
| Calculated formula | C H4 N6 O4 |
| SMILES | c1(nn(nn1)[O-])N(=O)=O.[NH3+]O |
| Title of publication | Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction |
| Authors of publication | Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17216 - 17226 |
| a | 8.489 ± 0.005 Å |
| b | 12.341 ± 0.005 Å |
| c | 5.626 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 91.221 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 589.3 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103598.cif |
| 178781 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/35. |
4103598.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103598.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103598.cif |
| 26631 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103598 via cif-deposit CGI script. |
4103598.cif |
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Users of the data should acknowledge the original authors of the
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