Information card for entry 2215520

Structure parameters

• Chemical name: 2-Methylpyridinium benzylate
• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• SMILES: [nH+]1c(cccc1)C.O=C([O-])C(O)(c1ccccc1)c1ccccc1
• Title of publication: 2-Methylpyridinium benzylate
• Authors of publication: Li, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4171 - o4171
• a: 8.411 ± 0.006 Å
• b: 12.342 ± 0.008 Å
• c: 16.291 ± 0.011 Å
• α: 91.93 ± 0.01°
• β: 90.1 ± 0.01°
• γ: 95.77 ± 0.01°
• Cell volume: 1682 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes