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Information card for entry 2300710
Preview
| Coordinates | 2300710.cif |
|---|---|
| Structure factors | 2300710.hkl |
| Original paper (by DOI) | HTML |
| Formula | C20 H14 N16 O20 |
|---|---|
| Calculated formula | C20 H14 N16 O20 |
| Title of publication | A novel energetic cocrystal of DATNBI/TNT with low sensitivity and an unexpected polymorphic transition |
| Authors of publication | Wang, Zhiqiang; Xu, Jinjiang; Zhao, Zhi; Zhang, Zhenqi; Tong, Yi |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2023 |
| Journal volume | 56 |
| Journal issue | 5 |
| a | 4.9325 ± 0.0012 Å |
| b | 6.8773 ± 0.0016 Å |
| c | 22.462 ± 0.005 Å |
| α | 84.728 ± 0.004° |
| β | 84.78 ± 0.004° |
| γ | 86.014 ± 0.004° |
| Cell volume | 754.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1291 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.2205 |
| Weighted residual factors for all reflections included in the refinement | 0.2874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285966 (current) | 2023-09-02 | cif/ hkl/ Adding structures of 2300710 via cif-deposit CGI script. |
2300710.cif 2300710.hkl |
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Users of the data should acknowledge the original authors of the
structural data.