Information card for entry 2243528

Structure parameters

• Chemical name: 3-Anilino-1,4-diphenyl-1<i>H</i>-1,2,4-triazol-4-ium difluorophosphate
• Formula: C20 H17 F2 N4 O2 P
• Calculated formula: C20 H17 F2 N4 O2 P
• SMILES: P(=O)(F)(F)[O-].n1n(c[n+](c1Nc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of (1,4-diphenyl-4<i>H</i>-1,2,4-triazol-3-yl)phenylamine difluorophosphate, and a survey of the difluorophosphate anion (PO~2~F~2~^{-^})
• Authors of publication: Weil, Matthias; Fürst, Markus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1003 - 1006
• a: 7.3811 ± 0.0005 Å
• b: 14.9963 ± 0.0009 Å
• c: 16.9217 ± 0.001 Å
• α: 90°
• β: 102.138 ± 0.002°
• γ: 90°
• Cell volume: 1831.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes