Information card for entry 1505181

Structure parameters

• Common name: niflumic acid:maleic acid salt (1:1)
• Chemical name: 2-(3-(trifluoromethyl)anilino)-nicotinic acid maleic acid
• Formula: C17 H13 F3 N2 O6
• Calculated formula: C17 H13 F3 N2 O6
• SMILES: c1ccc(c([nH+]1)Nc1cccc(c1)C(F)(F)F)C(=O)O.C(=O)(/C=C\C(=O)O)[O-]
• Title of publication: The Salt−Cocrystal Continuum: The Influence of Crystal Structure on Ionization State
• Authors of publication: Childs, Scott L.; Stahly, G. Patrick; Park, Aeri
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 323
• a: 8.1434 ± 0.0005 Å
• b: 20.7559 ± 0.0011 Å
• c: 10.6511 ± 0.0007 Å
• α: 90°
• β: 110.276 ± 0.003°
• γ: 90°
• Cell volume: 1688.73 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No