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Information card for entry 4038995
Preview
| Coordinates | 4038995.cif |
|---|---|
| Structure factors | 4038995.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H4 N8 |
|---|---|
| Calculated formula | C8 H4 N8 |
| 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 | 20.2505 ± 0.001 Å |
| b | 33.1064 ± 0.0015 Å |
| c | 5.3773 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3605.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275609 (current) | 2022-05-22 | cif/ hkl/ Adding structures of 4038995 via cif-deposit CGI script. |
4038995.cif 4038995.hkl |
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Users of the data should acknowledge the original authors of the
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