Information card for entry 2014144

Structure parameters

• Chemical name: 2-aminopyridinium‒fumarate‒fumaric acid (2/1/1)
• Formula: C18 H20 N4 O8
• Calculated formula: C18 H20 N4 O8
• SMILES: c1(cccc[nH+]1)N.C(=O)(/C=C/C(=O)O)O.C(=O)(/C=C/C(=O)[O-])[O-].c1(cccc[nH+]1)N
• Title of publication: 2-Aminopyridinium‒fumarate‒fumaric acid (2/1/1)
• Authors of publication: Büyükgüngör, Orhan; Odabaşoğlu, Mustafa; Albayrak, Çiğdem; Lönnecke, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o470 - o472
• a: 10.4012 ± 0.0015 Å
• b: 4.9254 ± 0.0007 Å
• c: 19.162 ± 0.003 Å
• α: 90°
• β: 102.484 ± 0.003°
• γ: 90°
• Cell volume: 958.5 ± 0.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes