Information card for entry 2226952

Structure parameters

• Chemical name: bis(2-amino-5-methylpyridinium) fumarate‒fumaric acid (1/1)
• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• SMILES: c1(ccc(c[nH+]1)C)N.C(=O)(O)/C=C/C(=O)O.C(=O)([O-])/C=C/C(=O)[O-].c1(ccc(c[nH+]1)C)N
• Title of publication: Bis(2-amino-5-methylpyridinium) fumarate‒fumaric acid (1/1)
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2093 - o2094
• a: 4.0366 ± 0.0004 Å
• b: 9.3145 ± 0.001 Å
• c: 14.0077 ± 0.0014 Å
• α: 94.03 ± 0.003°
• β: 95.06 ± 0.003°
• γ: 90.903 ± 0.003°
• Cell volume: 523.2 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0401
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes