Information card for entry 4518648

Structure parameters

• Formula: C4 H4 N6 O9
• Calculated formula: C4 H4 N6 O9
• 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: 6.6459 ± 0.0014 Å
• b: 7.8446 ± 0.0015 Å
• c: 10.325 ± 0.002 Å
• α: 83.128 ± 0.005°
• β: 83.253 ± 0.005°
• γ: 80.482 ± 0.005°
• Cell volume: 524.43 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No