Information card for entry 4501689

Structure parameters

• Formula: C14 H12 F2 N2 O4
• Calculated formula: C14 H12 F2 N2 O4
• SMILES: Fc1c(Nc2ncccc2C(=O)O)cccc1F.CC(=O)O
• Title of publication: Enforcing Molecule’s π-Conjugation and Consequent Formation of the Acid−Acid Homosynthon over the Acid−Pyridine Heterosynthon in 2-Anilinonicotinic Acids
• Authors of publication: Long, Sihui; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2465
• a: 17.9911 ± 0.0004 Å
• b: 3.7728 ± 0.0001 Å
• c: 19.682 ± 0.0005 Å
• α: 90°
• β: 99.4392 ± 0.0011°
• γ: 90°
• Cell volume: 1317.86 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No