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Information card for entry 7124691
Preview
| Coordinates | 7124691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 H4 N6 O2 |
|---|---|
| Calculated formula | C2 H4 N6 O2 |
| Title of publication | Energetic aminated-azole assemblies from intramolecular and intermolecular N-HO and N-HN hydrogen bonds. |
| Authors of publication | He, Chunlin; Yin, Ping; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 52 |
| Pages of publication | 8123 - 8126 |
| a | 8.0055 ± 0.0007 Å |
| b | 6.4742 ± 0.0006 Å |
| c | 10.7844 ± 0.001 Å |
| α | 90° |
| β | 96.224 ± 0.001° |
| γ | 90° |
| Cell volume | 555.65 ± 0.09 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234129 (current) | 2019-11-23 | cif/ Adding structures of 7124688, 7124689, 7124690, 7124691 via cif-deposit CGI script. |
7124691.cif |
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Users of the data should acknowledge the original authors of the
structural data.