Information card for entry 4501194

Structure parameters

• Formula: C27 H22 N4 O10
• Calculated formula: C27 H22 N4 O10
• SMILES: [O-]C(=O)c1c(Nc2ccc(cc2)C)[nH+]ccc1.O=N(=O)c1cc(C(=O)O)ccc1.OC(=O)c1cc(N(=O)=O)ccc1
• 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: 7.8 ± 0.0008 Å
• b: 13.0415 ± 0.0016 Å
• c: 14.0098 ± 0.0015 Å
• α: 64.87 ± 0.011°
• β: 86.132 ± 0.009°
• γ: 85.992 ± 0.009°
• Cell volume: 1286 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No