Information card for entry 4503600

Structure parameters

• Chemical name: 2-(Phenylamino)nicotinic acid
• Formula: C12 H10 N2 O2
• Calculated formula: C12 H10 N2 O2
• SMILES: n1c(c(ccc1)C(=O)O)Nc1ccccc1
• Title of publication: Polymorphism and Phase Behaviors of 2-(Phenylamino)nicotinic Acid
• Authors of publication: Long, Sihui; Parkin, Sean; Siegler, Maxime A.; Cammers, Arthur; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 4006
• a: 5.2868 ± 0.0001 Å
• b: 9.0544 ± 0.0003 Å
• c: 11.0476 ± 0.0004 Å
• α: 80.7188 ± 0.0012°
• β: 82.7611 ± 0.0013°
• γ: 79.9327 ± 0.0013°
• Cell volume: 511.27 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No