Information card for entry 8107188

Structure parameters

• Formula: C21 H11 F4 N O4
• Calculated formula: C21 H11 F4 N O4
• SMILES: Fc1c(c(c(F)c(F)c1F)C(=O)[O-])C(=O)O.[nH+]1c2ccccc2cc2ccccc12
• Title of publication: Crystal structure of acrinidinium tetrafluorohydrogenphthalate, C21H11F4NO4
• Authors of publication: Liu, Xin-Fang; Song, Jun-Ya; Zhao, Bei-Bei; Huang, Shi-Jie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 685 - 687
• a: 9.5 ± 0.0004 Å
• b: 13.9989 ± 0.0007 Å
• c: 14.1423 ± 0.0005 Å
• α: 91.355 ± 0.004°
• β: 108.542 ± 0.004°
• γ: 98.958 ± 0.004°
• Cell volume: 1756.02 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No