Information card for entry 2216125

Structure parameters

• Chemical name: 3-(Trifluoromethyl)anilinium 2-carboxy-4,5-dichlorobenzoate
• Formula: C15 H10 Cl2 F3 N O4
• Calculated formula: C15 H10 Cl2 F3 N O4
• SMILES: C(=O)(c1cc(c(cc1C(=O)O)Cl)Cl)[O-].C(c1cccc(c1)[NH3+])(F)(F)F
• Title of publication: 3-(Trifluoromethyl)anilinium 2-carboxy-4,5-dichlorobenzoate
• Authors of publication: Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4374 - o4375
• a: 15.0048 ± 0.0007 Å
• b: 14.527 ± 0.0009 Å
• c: 7.3292 ± 0.0003 Å
• α: 90°
• β: 99.887 ± 0.004°
• γ: 90°
• Cell volume: 1573.85 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes