Information card for entry 4501687

Structure parameters

• Formula: C12 H8 F2 N2 O2
• Calculated formula: C12 H8 F2 N2 O2
• SMILES: Fc1c(Nc2ncccc2C(=O)O)cccc1F
• 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: 4.2521 ± 0.0002 Å
• b: 9.4407 ± 0.0005 Å
• c: 13.6969 ± 0.0008 Å
• α: 106.367 ± 0.0023°
• β: 90.331 ± 0.0023°
• γ: 96.516 ± 0.0022°
• Cell volume: 523.73 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No