Information card for entry 4038990

Structure parameters

• 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 ų
• 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