Information card for entry 1551019

Structure parameters

• Chemical name: 2-Amino-6-chloropyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Formula: C12 H11 Cl N2 O6 S
• Calculated formula: C12 H11 Cl N2 O6 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O.[nH+]1c(Cl)cccc1N
• Title of publication: 2-Amino-6-chloropyridinium 3-carboxy-4-hydroxybenzenesulfonate
• Authors of publication: Manickam, R.; Rajakannan, V.; Prabhaharan, M.; Srinivasan, G.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: x190566
• a: 16.0043 ± 0.0003 Å
• b: 7.4649 ± 0.0002 Å
• c: 23.5799 ± 0.0005 Å
• α: 90°
• β: 95.161 ± 0.001°
• γ: 90°
• Cell volume: 2805.68 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes