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Information card for entry 4038997
Preview
Coordinates | 4038997.cif |
---|---|
Structure factors | 4038997.hkl |
Original paper (by DOI) | HTML |
Formula | C8 H4 N8 |
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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 | 7.4796 ± 0.0002 Å |
b | 5.1345 ± 0.0001 Å |
c | 11.9958 ± 0.0003 Å |
α | 90° |
β | 104.155 ± 0.001° |
γ | 90° |
Cell volume | 446.699 ± 0.019 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0359 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0904 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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 |
---|---|---|---|
275611 (current) | 2022-05-22 | cif/ hkl/ Adding structures of 4038997 via cif-deposit CGI script. |
4038997.cif 4038997.hkl |
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Users of the data should acknowledge the original authors of the
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