Information card for entry 2218412

Structure parameters

• Chemical name: 3-Aminopyridinium 4-hydroxy-3-iodonaphthalene-1-sulfonate dihydrate
• Formula: C15 H17 I N2 O6 S
• Calculated formula: C15 H17 I N2 O6 S
• SMILES: [nH+]1cccc(N)c1.S(=O)(=O)([O-])c1cc(I)c(O)c2ccccc12.O.O
• Title of publication: 3-Aminopyridinium 4-hydroxy-3-iodonaphthalene-1-sulfonate dihydrate
• Authors of publication: Liu, Yun; Li, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1109
• a: 15.0219 ± 0.0006 Å
• b: 6.9917 ± 0.0003 Å
• c: 18.0729 ± 0.0007 Å
• α: 90°
• β: 110.868 ± 0.001°
• γ: 90°
• Cell volume: 1773.66 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes