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Information card for entry 4038991
Preview
| Coordinates | 4038991.cif |
|---|---|
| Structure factors | 4038991.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N8 |
|---|---|
| Calculated formula | C8 H4 N8 |
| SMILES | n1nnn2nc(N=N#N)c3c(c12)cccc3 |
| Title of publication | Surprising Chemistry of 6.Azidotetrazolo[5,1.a]phthalazine: What a Purported Natural Product Reveals about the Polymorphism of Explosives |
| Authors of publication | Numez Avila, Aaron Gabriel; Deschênes-Simard, Benoît; Arnold, Joseph E.; Morency, Mathieu; Chartrand, Daniel; Maris, Thierry; Berger, Gilles; Day, Graham M.; Hanessian, Stephen; Wuest, James D. |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2022 |
| Journal volume | 87 |
| Pages of publication | 6680 - 6694 |
| a | 16.4145 ± 0.001 Å |
| b | 17.1201 ± 0.0009 Å |
| c | 19.7351 ± 0.0012 Å |
| α | 76.729 ± 0.003° |
| β | 85.855 ± 0.003° |
| γ | 89.965 ± 0.003° |
| Cell volume | 5383 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1805 |
| Weighted residual factors for all reflections included in the refinement | 0.1976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275605 (current) | 2022-05-22 | cif/ hkl/ Adding structures of 4038991 via cif-deposit CGI script. |
4038991.cif 4038991.hkl |
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