Information card for entry 4503730

Structure parameters

• Chemical name: 2-[Methyl(phenyl)amino]nicotinic Acid
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: O=C(O)c1c(N(c2ccccc2)C)nccc1
• Title of publication: Polymorphism of an Organic System Effected by the Directionality of Hydrogen-Bonding Chains
• Authors of publication: Long, Sihui; Parkin, Sean; Siegler, Maxime; Brock, Carolyn P.; Cammers, Arthur; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3137
• a: 14.329 ± 0.0002 Å
• b: 8.936 ± 0.0003 Å
• c: 26.521 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3395.85 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No