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Information card for entry 1570009
Preview
| Coordinates | 1570009.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 123 |
|---|---|
| Formula | C8 H4 N6 O4 |
| Calculated formula | C8 H4 N6 O4 |
| SMILES | O=N(=O)c1cnn2c1c1n(ncc1N(=O)=O)cc2 |
| Title of publication | Pushing the limits of the heat of detonation <i>via</i> the construction of polynitro bipyrazole. |
| Authors of publication | Dong, Yaqun; Li, Miao; Liu, Jing; Liu, Yuji; Huang, Wei; Shreeve, Jean'ne M.; Tang, Yongxing |
| Journal of publication | Materials horizons |
| Year of publication | 2023 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5729 - 5733 |
| a | 5.0954 ± 0.0002 Å |
| b | 8.4208 ± 0.0004 Å |
| c | 11.6907 ± 0.0005 Å |
| α | 79.354 ± 0.003° |
| β | 78.91 ± 0.003° |
| γ | 72.855 ± 0.003° |
| Cell volume | 465.97 ± 0.04 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1939 |
| Weighted residual factors for all reflections included in the refinement | 0.1983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288913 (current) | 2024-01-06 | cif/ Updating files of 1570008, 1570009, 1570010 Original log message: Adding full bibliography for 1570008--1570010.cif. |
1570009.cif |
| 286572 | 2023-09-28 | cif/ Adding structures of 1570008, 1570009, 1570010 via cif-deposit CGI script. |
1570009.cif |
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Users of the data should acknowledge the original authors of the
structural data.