Information card for entry 4518651

Structure parameters

• Formula: C4 H2 K N5 O6
• Calculated formula: C4 H2 K N5 O6
• 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: 8.1507 ± 0.0007 Å
• b: 5.0435 ± 0.0003 Å
• c: 10.4445 ± 0.0008 Å
• α: 90°
• β: 99.428 ± 0.003°
• γ: 90°
• Cell volume: 423.55 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No