Information card for entry 2014289

Structure parameters

• Common name: 8-hydroxyquinolinium 8-hydroxy-7-iodoquinoline-5-sulfonate sesquihydrate
• Formula: C18 H16 I N2 O6.5 S
• Calculated formula: C18 H16 I N2 O6.5 S
• 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: 15.857 ± 0.004 Å
• b: 17.667 ± 0.007 Å
• c: 6.977 ± 0.004 Å
• α: 90°
• β: 95.78 ± 0.04°
• γ: 90°
• Cell volume: 1944.6 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes