Information card for entry 2232379

Structure parameters

• Chemical name: 3-Fluoroanilinium 4-methylbenzenesulfonate
• Formula: C13 H14 F N O3 S
• Calculated formula: C13 H14 F N O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.Fc1cc([NH3+])ccc1
• Title of publication: 3-Fluoroanilinium 4-methylbenzenesulfonate
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Praveen, A. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2924
• a: 14.5385 ± 0.0007 Å
• b: 6.4939 ± 0.0003 Å
• c: 14.5522 ± 0.0007 Å
• α: 90°
• β: 91.429 ± 0.004°
• γ: 90°
• Cell volume: 1373.47 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes