Information card for entry 2237272

Structure parameters

• Common name: 4-(4-nitrobenzyl)pyridinium 5-sulfosalicylate
• Chemical name: 4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C19 H16 N2 O8 S
• Calculated formula: C19 H16 N2 O8 S
• SMILES: O=N(=O)c1ccc(Cc2cc[nH+]cc2)cc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O
• Title of publication: 4-(4-Nitrobenzyl)pyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o206
• a: 7.4154 ± 0.0007 Å
• b: 12.8896 ± 0.001 Å
• c: 19.649 ± 0.002 Å
• α: 90°
• β: 92.848 ± 0.009°
• γ: 90°
• Cell volume: 1875.8 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• 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: 0.1048
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes