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Information card for entry 7034620
Preview
| Coordinates | 7034620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H9 N9 O6 |
|---|---|
| Calculated formula | C7 H9 N9 O6 |
| SMILES | c1(nc(nn1C(C)C)N(=O)=O)N(=O)=O.c1[nH]nc(n1)N(=O)=O |
| 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 | 9.472 ± 0.002 Å |
| b | 11.272 ± 0.002 Å |
| c | 23.86 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2547.5 ± 0.9 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1607 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
7034620.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. |
7034620.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. |
7034620.cif |
| 134436 | 2015-03-27 | cif/ Adding structures of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 via cif-deposit CGI script. |
7034620.cif |
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Users of the data should acknowledge the original authors of the
structural data.