Information card for entry 8105268

Structure parameters

• Formula: C7 H4 F3 N O2
• Calculated formula: C7 H4 F3 N O2
• Title of publication: The crystal structure of 4-(trifluoromethyl)nicotinic acid, C7H4F3NO2
• Authors of publication: Liu, Gui-Jie; Zhu, Meng-En; Hou, Jin-Rui; Cai, Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 725 - 726
• a: 6.4488 ± 0.0011 Å
• b: 14.922 ± 0.002 Å
• c: 7.7868 ± 0.0012 Å
• α: 90°
• β: 100.941 ± 0.005°
• γ: 90°
• Cell volume: 735.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0668
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No