Information card for entry 2018365

Structure parameters

• Common name: bis(2-ethyl-6-methyl-3-hydroxypyridinium) butanedioate‒butanedioic acid (1/1)
• Chemical name: bis(2-ethyl-6-methyl-3-hydroxypyridinium) succinate‒succinic acid (1/1)
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: c1(c(ccc(C)[nH+]1)O)CC.C(=O)(CCC(=O)[O-])[O-].C(=O)(CCC(=O)O)O.c1(c(ccc(C)[nH+]1)O)CC
• Title of publication: Two succinic acid derivatives of 2-ethyl-6-methylpyridin-3-ol
• Authors of publication: Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Survilo, Vladimir L.; Trukhachova, Tatjana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o33 - o36
• a: 7.3047 ± 0.0006 Å
• b: 8.466 ± 0.0007 Å
• c: 11.7559 ± 0.001 Å
• α: 95.747 ± 0.001°
• β: 103.926 ± 0.001°
• γ: 107.716 ± 0.001°
• Cell volume: 660.25 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes