Information card for entry 4503731

Structure parameters

• Chemical name: 2-[Methyl(phenyl)amino]nicotinic Acid
• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• SMILES: OC(=O)c1cccnc1N(C)c1ccccc1
• 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: 13.316 ± 0.003 Å
• b: 8.8408 ± 0.0018 Å
• c: 14.282 ± 0.003 Å
• α: 90°
• β: 91.6 ± 0.03°
• γ: 90°
• Cell volume: 1680.7 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No