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Information card for entry 7034617
Preview
| Coordinates | 7034617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H7 N5 O |
|---|---|
| Calculated formula | C4 H7 N5 O |
| SMILES | c1(nn(c(n1)N)C(=O)C)N |
| Title of publication | Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole. |
| 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 | 16 |
| Pages of publication | 7586 - 7594 |
| a | 5.2515 ± 0.0001 Å |
| b | 7.6906 ± 0.0001 Å |
| c | 8.4915 ± 0.0001 Å |
| α | 67.229 ± 0.001° |
| β | 85.446 ± 0.001° |
| γ | 70.13 ± 0.001° |
| Cell volume | 296.854 ± 0.008 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 | 0.0299 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| 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. |
7034617.cif |
| 180052 | 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 7/03/46. |
7034617.cif |
| 138628 | 2015-06-07 | cif/ Updating files of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 Original log message: Adding full bibliography for 7034616--7034621.cif. |
7034617.cif |
| 134436 | 2015-03-27 | cif/ Adding structures of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 via cif-deposit CGI script. |
7034617.cif |
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Users of the data should acknowledge the original authors of the
structural data.