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Information card for entry 7232060
Preview
| Coordinates | 7232060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H2 N14 O2 |
|---|---|
| Calculated formula | C6 H2 N14 O2 |
| Title of publication | Boosting the performance of energetic materials through thermally-induced conformational transition |
| Authors of publication | Liu, Yang; Shen, Cheng; Lu, Ming |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 796 |
| a | 6.1954 ± 0.0013 Å |
| b | 9.278 ± 0.002 Å |
| c | 9.776 ± 0.002 Å |
| α | 90° |
| β | 91.993 ± 0.006° |
| γ | 90° |
| Cell volume | 561.6 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1858 |
| Weighted residual factors for all reflections included in the refinement | 0.1884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232060.cif |
| 223551 | 2019-11-07 | cif/ Updating files of 7232060, 7232061 Original log message: Adding full bibliography for 7232060--7232061.cif. |
7232060.cif |
| 212752 | 2018-12-23 | cif/ Adding structures of 7232060, 7232061 via cif-deposit CGI script. |
7232060.cif |
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Users of the data should acknowledge the original authors of the
structural data.