Information card for entry 2014279

Structure parameters

• Common name: 8-hydroxyquinolinium 5-sulfosalicylate monohydrate
• Chemical name: 8-hydroxyquinolinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C16 H15 N O8 S
• Calculated formula: C16 H15 N O8 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.Oc1cccc2ccc[nH+]c12.O
• Title of publication: Hydrogen bonding in proton-transfer compounds of 5-sulfosalicylic acid with bicyclic heteroaromatic Lewis bases
• Authors of publication: Graham Smith; Urs D. Wermuth; Jonathan M. White
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o575 - o581
• a: 13.236 ± 0.002 Å
• b: 10.6515 ± 0.0018 Å
• c: 13.549 ± 0.002 Å
• α: 90°
• β: 119.135 ± 0.003°
• γ: 90°
• Cell volume: 1668.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes