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Information card for entry 7033635
Preview
| Coordinates | 7033635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Et2NH2DNT |
|---|---|
| Formula | C6 H12 N6 O4 |
| Calculated formula | C6 H12 N6 O4 |
| SMILES | c1([n-]c(nn1)N(=O)=O)N(=O)=O.C(C)[NH2+]CC |
| Title of publication | Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates. |
| Authors of publication | Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 7 |
| Pages of publication | 2978 - 2988 |
| a | 6.4659 ± 0.0004 Å |
| b | 8.9964 ± 0.0006 Å |
| c | 18.8357 ± 0.0012 Å |
| α | 90° |
| β | 99.542 ± 0.001° |
| γ | 90° |
| Cell volume | 1080.51 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033635.cif |
| 180042 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/36. |
7033635.cif |
| 133284 | 2015-03-06 | cif/ Updating files of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 Original log message: Adding full bibliography for 7033635--7033643.cif. |
7033635.cif |
| 129668 | 2015-01-15 | cif/ Adding structures of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 via cif-deposit CGI script. |
7033635.cif |
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Users of the data should acknowledge the original authors of the
structural data.