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Information card for entry 7226624
Preview
| Coordinates | 7226624.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H2 N10 O10 |
|---|---|
| Calculated formula | C6 H2 N10 O10 |
| SMILES | C(c1nonc1/N=N/c1c(C(N(=O)=O)N(=O)=O)non1)(N(=O)=O)N(=O)=O |
| Title of publication | Energetic dinitromethyl group functionalized azofurazan and its azofurazanates |
| Authors of publication | Tang, Yongxing; Gao, Haixiang; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 94 |
| Pages of publication | 91477 |
| a | 7.3983 ± 0.0009 Å |
| b | 7.6242 ± 0.0009 Å |
| c | 11.7823 ± 0.0014 Å |
| α | 90° |
| β | 94.006 ± 0.002° |
| γ | 90° |
| Cell volume | 662.97 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
7226624.cif |
| 186767 | 2016-09-24 | cif/ Adding structures of 7226624, 7226625 via cif-deposit CGI script. |
7226624.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.