Information card for entry 2235924

Structure parameters

• Chemical name: 4-[3-(Pyridin-4-yl)propyl]pyridinium 2-carboxybenzoate
• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: [nH+]1ccc(cc1)CCCc1ccncc1.[O-]C(=O)c1ccccc1C(=O)O
• Title of publication: 4-[3-(Pyridin-4-yl)propyl]pyridinium 2-carboxybenzoate
• Authors of publication: Xu, Wei; Qi, Jin-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2319
• a: 7.595 ± 0.0015 Å
• b: 12.822 ± 0.003 Å
• c: 17.34 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1688.6 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes