Information card for entry 2243629

Structure parameters

• Common name: 5-(Trifluoromethyl)picolinic acid monohydrate
• Chemical name: 5-(Trifluoromethyl)pyridine-2-carboxylic acid monohydrate
• Formula: C7 H6 F3 N O3
• Calculated formula: C7 H6 F3 N O3
• SMILES: FC(F)(F)c1ccc(nc1)C(=O)O.O
• Title of publication: The crystal structure of 5-(trifluoromethyl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network
• Authors of publication: Ye, Naike; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 11
• Pages of publication: 1752 - 1756
• a: 8.9213 ± 0.001 Å
• b: 10.0759 ± 0.0012 Å
• c: 9.101 ± 0.0011 Å
• α: 90°
• β: 99.983 ± 0.002°
• γ: 90°
• Cell volume: 805.7 ± 0.16 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes