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Information card for entry 7249813
Preview
| Coordinates | 7249813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H6 N6 O12 |
|---|---|
| Calculated formula | C14 H6 N6 O12 |
| Title of publication | Negative linear compressibility and structural stability of the energetic material trans-hexanitrostilbene under pressure |
| Authors of publication | Deng, Xinglong; Li, Dong; Fu, Boyang; Liu, Yu; He, Weilong; Li, Shourui; Cai, Weizhao |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2024 |
| a | 20.443 ± 0.011 Å |
| b | 4.6447 ± 0.0006 Å |
| c | 14.546 ± 0.002 Å |
| α | 90° |
| β | 108.52 ± 0.03° |
| γ | 90° |
| Cell volume | 1309.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0991 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.2049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297405 (current) | 2025-01-22 | cif/ Adding structures of 7249813, 7249814 via cif-deposit CGI script. |
7249813.cif |
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Users of the data should acknowledge the original authors of the
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