Information card for entry 2014288

Structure parameters

• Common name: 8-hydroxyquinolinium orthanilate
• Chemical name: 8-hydroxyquinolinium 2-aminobenzenesulfonate
• Formula: C15 H14 N2 O4 S
• Calculated formula: C15 H14 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1c(N)cccc1.Oc1cccc2ccc[nH+]c12
• Title of publication: Hydrogen bonding in proton-transfer compounds of 8-quinolinol (oxine) with aromatic sulfonic acids
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o600 - o603
• a: 16.03 ± 0.004 Å
• b: 11.726 ± 0.003 Å
• c: 7.7024 ± 0.0015 Å
• α: 90°
• β: 100.298 ± 0.017°
• γ: 90°
• Cell volume: 1424.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes