Information card for entry 2211821

Structure parameters

• Chemical name: 2,6-Dimethylpyridinium 2,4-dihydroxybenzoate 2,6-dimethylpyridine solvate
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: c1(c(cc(cc1)O)O)C(=O)[O-].c1(cccc(C)[nH+]1)C.n1c(cccc1C)C
• Title of publication: 2,6-Dimethylpyridinium 2,4-dihydroxybenzoate 2,6-dimethylpyridine solvate
• Authors of publication: Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o368 - o369
• a: 16.0942 ± 0.0014 Å
• b: 15.7871 ± 0.0014 Å
• c: 7.795 ± 0.0007 Å
• α: 90°
• β: 97.217 ± 0.001°
• γ: 90°
• Cell volume: 1964.9 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes