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Information card for entry 4038990
Preview
| Coordinates | 4038990.cif |
|---|---|
| Structure factors | 4038990.hkl |
| Original paper (by DOI) | HTML |
| Common name | 6-Azidotetrazolo(5,1-a)phthalazine |
|---|---|
| Chemical name | 6-azido-4H-tetrazolo[5,1-a]phthalazine |
| 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 | 4.9738 ± 0.0002 Å |
| b | 12.2716 ± 0.0004 Å |
| c | 14.6059 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 891.49 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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 |
|---|---|---|---|
| 275604 (current) | 2022-05-22 | cif/ hkl/ Adding structures of 4038990 via cif-deposit CGI script. |
4038990.cif 4038990.hkl |
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Users of the data should acknowledge the original authors of the
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