Information card for entry 2231724

Structure parameters

• Chemical name: Bis(4-fluoroanilinium) sulfate
• Formula: C12 H14 F2 N2 O4 S
• Calculated formula: C12 H14 F2 N2 O4 S
• SMILES: S(=O)(=O)([O-])[O-].Fc1ccc([NH3+])cc1.Fc1ccc([NH3+])cc1
• Title of publication: Bis(4-fluoroanilinium) sulfate
• Authors of publication: Fun, Hoong-Kun; Arshad, Suhana; Dinesha; Laxmeshwar, Sandeep; Nagaraja, G. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2408
• a: 6.2907 ± 0.0005 Å
• b: 7.4155 ± 0.0006 Å
• c: 30.168 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes