Information card for entry 2211332

Structure parameters

• Chemical name: 4-Aminobenzoic acid–nicotinic acid (2/1)
• Formula: C20 H19 N3 O6
• Calculated formula: C20 H19 N3 O6
• SMILES: n1cc(ccc1)C(=O)O.C(=O)(c1ccc(N)cc1)O.c1(ccc(cc1)N)C(=O)O
• Title of publication: 4-Aminobenzoic acid–nicotinic acid (2/1)
• Authors of publication: Samuel Robinson Jebas; Thailampillai Balasubramanian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5621 - o5622
• a: 10.1803 ± 0.0004 Å
• b: 13.805 ± 0.0007 Å
• c: 13.653 ± 0.0008 Å
• α: 90°
• β: 99.68 ± 0.004°
• γ: 90°
• Cell volume: 1891.46 ± 0.17 ų
• Cell temperature: 303 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes