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Information card for entry 8107173
Preview
| Coordinates | 8107173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 N9 O8 |
|---|---|
| Calculated formula | C12 H17 N9 O8 |
| SMILES | O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1.N1CCc2ccccc12 |
| Title of publication | Crystal structure of the cocrystal 1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ─ 2,3-dihydroindole (1/1), C12H17N9O8 |
| Authors of publication | Liu, Penghua; Xing, Jiangtao; Wang, Zhiqiang; Wang, Baomin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 631 - 633 |
| a | 11.376 ± 0.004 Å |
| b | 7.966 ± 0.002 Å |
| c | 19.076 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1728.7 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283656 (current) | 2023-05-10 | cif/ Adding structures of 8107173 via cif-deposit CGI script. |
8107173.cif |
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Users of the data should acknowledge the original authors of the
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