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Information card for entry 7227950
Preview
| Coordinates | 7227950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H6 N8 O4 |
|---|---|
| Calculated formula | C2 H6 N8 O4 |
| SMILES | c1(nnnn1O)c1n(nnn1)O.O.O |
| Title of publication | The novel compound dimethylamine-5,5′-bistetrazole-1,1′-diolate: crystal structure, thermal investigation, safety evaluation and theoretical studies |
| Authors of publication | Yu, Yuehai; Chen, Shusen; Li, Xin; Jin, Shaohua; Li, Lijie; Zhang, Guangyuan; Ma, Xiao; Shu, Qinghai |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 30 |
| Pages of publication | 18523 |
| a | 7.752 ± 0.006 Å |
| b | 6.391 ± 0.005 Å |
| c | 8.702 ± 0.008 Å |
| α | 90° |
| β | 116.05 ± 0.04° |
| γ | 90° |
| Cell volume | 387.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1079 |
| Residual factor for significantly intense reflections | 0.1036 |
| Weighted residual factors for significantly intense reflections | 0.3082 |
| Weighted residual factors for all reflections included in the refinement | 0.3191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.505 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227950.cif |
| 194635 | 2017-03-31 | cif/ Adding structures of 7227950 via cif-deposit CGI script. |
7227950.cif |
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Users of the data should acknowledge the original authors of the
structural data.