Information card for entry 2018690

Structure parameters

• Chemical name: bis(2-ethyl-3-hydroxy-6-methylpyridinium) succinate
• Formula: C20 H28 N2 O6
• Calculated formula: C20 H28 N2 O6
• SMILES: c1(c(ccc(C)[nH+]1)O)CC.O=C([O-])CCC(=O)[O-].c1(c(ccc(C)[nH+]1)O)CC
• Title of publication: 2-Ethyl-6-methylpyridin-3-ol and its salt bis(2-ethyl-3-hydroxy-6-methylpyridinium) succinate
• Authors of publication: Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Survilo, Vladimir L.; Kipnis, Alexander M.; Trukhachova, Tatjana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o365 - o368
• a: 8.8445 ± 0.0001 Å
• b: 13.4026 ± 0.0002 Å
• c: 8.4848 ± 0.0001 Å
• α: 90°
• β: 95.347 ± 0.001°
• γ: 90°
• Cell volume: 1001.41 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes