Information card for entry 2016060

Structure parameters

• Common name: 4-chloroanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate
• Chemical name: 4-chloroanilinium 8-hydroxy-7-iodoquinoline-5-sulfonate monohydrate
• Formula: C15 H14 Cl I N2 O5 S
• Calculated formula: C15 H14 Cl I N2 O5 S
• SMILES: Ic1cc(S(=O)(=O)[O-])c2cccnc2c1O.Clc1ccc([NH3+])cc1.O
• Title of publication: Proton-transfer compounds of 8-hydroxy-7-iodoquinoline-5-sulfonic acid (ferron) with 4-chloroaniline and 4-bromoaniline
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o405 - o407
• a: 33.403 ± 0.01 Å
• b: 5.902 ± 0.005 Å
• c: 19.97 ± 0.007 Å
• α: 90°
• β: 114.56 ± 0.02°
• γ: 90°
• Cell volume: 3581 ± 4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes