Information card for entry 4518650

Structure parameters

• Formula: C8 H3 K N12 O16
• Calculated formula: C8 H3 K N12 O16
• Title of publication: Oxygen-Enriched Metal‒Organic Frameworks Based on 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal Decomposition and Effects on the Decomposition of Ammonium Perchlorate
• Authors of publication: Yang, Feng; Xu, Yuangang; Wang, Pengcheng; Lin, Qiuhan; Lu, Ming
• Journal of publication: ACS Applied Materials & Interfaces
• Year of publication: 2021
• a: 23.435 ± 0.008 Å
• b: 7.953 ± 0.003 Å
• c: 11.759 ± 0.004 Å
• α: 90°
• β: 114.942 ± 0.009°
• γ: 90°
• Cell volume: 1987.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No