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Information card for entry 7124688
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| Coordinates | 7124688.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 | 12.8179 ± 0.001 Å |
| b | 4.8463 ± 0.0003 Å |
| c | 18.2472 ± 0.0012 Å |
| α | 90° |
| β | 100.494 ± 0.003° |
| γ | 90° |
| Cell volume | 1114.55 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0334 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
7124688.cif |
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Users of the data should acknowledge the original authors of the
structural data.