Information card for entry 7063418

Structure parameters

• Formula: C5 H K2 N9 O6
• Calculated formula: C5 H K2 N9 O6
• Title of publication: Metal salts of fused triazole-triazine as Promising energetic materials: Crystal Structures, Energetic Properties and high thermal stability
• Authors of publication: Ye, Zhiwen; Liu, Shichang; Dong, Zhen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 11.4704 ± 0.0006 Å
• b: 14.022 ± 0.0006 Å
• c: 7.675 ± 0.0003 Å
• α: 90°
• β: 109.538 ± 0.001°
• γ: 90°
• Cell volume: 1163.35 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No