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Information card for entry 4514428
Preview
| Coordinates | 4514428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C3 H4 N4 Na2 O7 |
|---|---|
| Calculated formula | C3 H4 N4 Na2 O7 |
| SMILES | O=N(=O)c1c([O-])c(N(=O)=O)[n-]n1.[Na+].[Na+].O.O |
| Title of publication | Sodium and Potassium 3,5-Dinitro-4-hydropyrazolate: Three-Dimensional Metal‒Organic Frameworks as Promising Super-heat-resistant Explosives |
| Authors of publication | Zhang, Jichuan; Zhang, Jiaheng; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean’ne M. |
| Journal of publication | ACS Applied Energy Materials |
| Year of publication | 2019 |
| a | 17.383 ± 0.001 Å |
| b | 6.7043 ± 0.0004 Å |
| c | 17.0965 ± 0.001 Å |
| α | 90° |
| β | 120.034 ± 0.001° |
| γ | 90° |
| Cell volume | 1724.91 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219532 (current) | 2019-10-28 | cif/ Adding structures of 4514428 via cif-deposit CGI script. |
4514428.cif |
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Users of the data should acknowledge the original authors of the
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