Information card for entry 7123339

Structure parameters

• Formula: C6 H8 N8 O4
• Calculated formula: C6 H8 N8 O4
• Title of publication: Amino-tetrazole functionalized fused triazolo-triazine and tetrazolo-triazine energetic materials
• Authors of publication: wang, qian; Shao, Yanli; Lu, Ming
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.2321 ± 0.0008 Å
• b: 5.9535 ± 0.0007 Å
• c: 29.279 ± 0.004 Å
• α: 90°
• β: 93.811 ± 0.005°
• γ: 90°
• Cell volume: 1083.9 ± 0.2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No