Information card for entry 2242765

Structure parameters

• Common name: 4-Carboxyanilinium pyrazine-2-carboxylate
• Chemical name: 4-Carboxyanilinium pyrazine-2-carboxylate
• Formula: C12 H11 N3 O4
• Calculated formula: C12 H11 N3 O4
• SMILES: O=C([O-])c1nccnc1.OC(=O)c1ccc([NH3+])cc1
• Title of publication: Crystal structure of a 1:1 salt of 4-aminobenzoic acid (vitamin B~10~) with pyrazinoic acid
• Authors of publication: Drozd, K. V.; Arkhipov, S. G.; Boldyreva, E. V.; Perlovich, G. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1923 - 1927
• a: 5.95233 ± 0.00016 Å
• b: 3.80345 ± 0.00011 Å
• c: 25.6879 ± 0.0007 Å
• α: 90°
• β: 95.037 ± 0.002°
• γ: 90°
• Cell volume: 579.31 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.053
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes