Information card for entry 7063477

Structure parameters

• Chemical name: 123
• Formula: C6 H6 N8 O2
• Calculated formula: C6 H6 N8 O2
• Title of publication: Synthesis of novel insensitive heat-resistant explosive based on the fused-tricyclic skeleton
• Authors of publication: jin, gan; Lei, Caijin; Cheng, Guangbin; Yang, Hongwei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 14.5643 ± 0.0012 Å
• b: 9.362 ± 0.0008 Å
• c: 15.0278 ± 0.0011 Å
• α: 90°
• β: 117.847 ± 0.003°
• γ: 90°
• Cell volume: 1811.8 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1605
• 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: Yes
• Has Fobs: No