Information card for entry 2015093

Structure parameters

• Common name: 2,6-diaminopyridinium 5-sulfosalicylate monohydrate
• Chemical name: 2,6-diaminopyridinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate'
• Formula: C12 H15 N3 O7 S
• Calculated formula: C12 H15 N3 O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.[nH+]1c(N)cccc1N.O
• Title of publication: Layered structures in proton-transfer compounds of 5-sulfosalicylic acid with the aromatic polyamines 2,6-diaminopyridine and 1,4-phenylenediamine
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o555 - o558
• a: 8.4778 ± 0.0015 Å
• b: 13.085 ± 0.002 Å
• c: 6.7562 ± 0.0011 Å
• α: 90°
• β: 105.001 ± 0.014°
• γ: 90°
• Cell volume: 723.9 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes