Information card for entry 4501690

Structure parameters

• Formula: C15 H15 F2 N3 O3
• Calculated formula: C15 H15 F2 N3 O3
• SMILES: Fc1c(Nc2ncccc2C(=O)O)cccc1F.N(C=O)(C)C
• 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: 6.1189 ± 0.0002 Å
• b: 13.6856 ± 0.0005 Å
• c: 36.8482 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3085.7 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1868
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No