Information card for entry 4038996

Structure parameters

• 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: 6.1658 ± 0.0001 Å
• b: 17.1862 ± 0.0003 Å
• c: 8.8111 ± 0.0002 Å
• α: 90°
• β: 102.164 ± 0.001°
• γ: 90°
• Cell volume: 912.72 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes