Information card for entry 4501692

Structure parameters

• Formula: C12 H8 F2 N2 O2
• Calculated formula: C12 H8 F2 N2 O2
• SMILES: n1c(c(ccc1)C(=O)O)Nc1c(F)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: 25.7321 ± 0.0003 Å
• b: 14.3518 ± 0.0002 Å
• c: 15.2832 ± 0.0002 Å
• α: 90°
• β: 104.478 ± 0.0005°
• γ: 90°
• Cell volume: 5464.88 ± 0.12 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No