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Information card for entry 7056100
Preview
| Coordinates | 7056100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H4 N13 Na O6 |
|---|---|
| Calculated formula | C6 H4 N13 Na O6 |
| SMILES | N#N=Nc1c(N(=O)=O)c(N(=O)=O)nn1CCn1c(nnn1)N=N([O-])=O.[Na+] |
| Title of publication | Resolving Synthetic Challenges Faced in the Syntheses of Asymmetric N,N’-Ethylene-Bridged Energetic Compounds |
| Authors of publication | Shreeve, Jean'ne M.; Kumar, Dheeraj; Imler, Gregory H.; Parrish, Damon A. |
| Journal of publication | New J. Chem. |
| Year of publication | 2017 |
| Journal volume | 41 |
| Journal issue | 10 |
| Pages of publication | 4040 - 4047 |
| a | 29.426 ± 0.004 Å |
| b | 8.4217 ± 0.0011 Å |
| c | 11.1029 ± 0.0014 Å |
| α | 90° |
| β | 100.699 ± 0.005° |
| γ | 90° |
| Cell volume | 2703.7 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1383 |
| Residual factor for significantly intense reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.1766 |
| Weighted residual factors for all reflections included in the refinement | 0.2025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
7056100.cif |
| 301442 | 2025-08-04 | Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
7056100.cif |
| 195482 | 2017-04-18 | cif/ Adding structures of 7056099, 7056100 via cif-deposit CGI script. |
7056100.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.