Information card for entry 2312738

Structure parameters

• Chemical name: 1,3-Difluoro-1,3-dioxopropan-2-aminium dihydrogen trifluoride
• Formula: C3 H6 F5 N O2
• Calculated formula: C3 H6 F5 N O2
• SMILES: FC(=O)C([NH3+])C(=O)F.F[H][F][H]F
• Title of publication: Monoprotonated species of 2-aminomalonyl difluoride, [C₃H₄F₂NO₂][H₂F₃].
• Authors of publication: Hollenwäger, Dirk; Leitz, Dominik; Bockmair, Valentin; Kornath, Andreas J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 5.5736 ± 0.0002 Å
• b: 9.2154 ± 0.0004 Å
• c: 12.7952 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 657.2 ± 0.05 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No