Information card for entry 2015094

Structure parameters

• Common name: 1,4-phenylenediaminium 5-sulfosalicylate
• Chemical name: 1,4-phenylenediaminium 3-carboxylato-4-hydroxybenzenesolfonate
• Formula: C13 H14 N2 O6 S
• Calculated formula: C13 H14 N2 O6 S
• SMILES: c1(ccc(cc1)[NH3+])[NH3+].c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)[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: 6.98 ± 0.0014 Å
• b: 9.1573 ± 0.0015 Å
• c: 10.849 ± 0.002 Å
• α: 84.618 ± 0.014°
• β: 97.698 ± 0.016°
• γ: 102.879 ± 0.014°
• Cell volume: 668.4 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes