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Information card for entry 7206059
Preview
| Coordinates | 7206059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5- dinitropyrazol-1-ide |
|---|---|
| Chemical name | 1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5-dinitropyrazol-1-ide |
| Formula | C5 H9 N11 O4 |
| Calculated formula | C5 H9 N11 O4 |
| SMILES | n1(nn[n+](c1N)C)N.[n-]1nc(c(c1N(=O)=O)N)N(=O)=O |
| Title of publication | 4-Amino-3,5-dinitropyrazolate salts—highly insensitive energetic materials |
| Authors of publication | Zhang, Yanqiang; Huang, Yangen; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2011 |
| Journal volume | 21 |
| Journal issue | 19 |
| Pages of publication | 6891 |
| a | 6.7105 ± 0.0009 Å |
| b | 11.6875 ± 0.0015 Å |
| c | 15.534 ± 0.002 Å |
| α | 79.793 ± 0.002° |
| β | 85.714 ± 0.002° |
| γ | 74.038 ± 0.002° |
| Cell volume | 1152.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
7206059.cif |
| 180391 | 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 7/20/60. |
7206059.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206059.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206059.cif |
| 21409 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7206059, 7206060 via cif-deposit CGI script. |
7206059.cif |
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