Information card for entry 4501193

Structure parameters

• Formula: C18 H18 N4 O2
• Calculated formula: C18 H18 N4 O2
• SMILES: O=C([O-])c1cccnc1Nc1ccc(cc1)C.[nH+]1c(N)cccc1
• Title of publication: Neutral and Zwitterionic Polymorphs of 2-(p-Tolylamino)nicotinic Acid
• Authors of publication: Nath, Naba K.; Kumar, S. Sudalai; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4594
• a: 6.8022 ± 0.0008 Å
• b: 10.412 ± 0.0012 Å
• c: 23.206 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1643.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No