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Information card for entry 7055682
Preview
| Coordinates | 7055682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 Co N10 O16 |
|---|---|
| Calculated formula | C18 H16 Co N10 O16 |
| SMILES | C1(=O)N[N]([Co](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([OH2])([N]2=CNC(=O)N2)(OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)[OH2])=CN1 |
| Title of publication | Two energetic complexes incorporating 3,5-dinitrobenzoic acid and azole ligands: microwave-assisted synthesis, favorable detonation properties, insensitivity and effects on the thermal decomposition of RDX |
| Authors of publication | Yang, Qi; Ge, Jing; Gong, Qibing; Song, Xiaxia; Zhao, Jinwen; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7779 |
| a | 6.4175 ± 0.0007 Å |
| b | 9.9444 ± 0.0011 Å |
| c | 21.244 ± 0.002 Å |
| α | 90° |
| β | 91.437 ± 0.002° |
| γ | 90° |
| Cell volume | 1355.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055682.cif |
| 186451 | 2016-09-10 | cif/ Updating files of 7055682, 7055683 Original log message: Adding full bibliography for 7055682--7055683.cif. |
7055682.cif |
| 184335 | 2016-07-09 | cif/ Adding structures of 7055682, 7055683 via cif-deposit CGI script. |
7055682.cif |
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