Information card for entry 2013937

Structure parameters

• Common name: Ferron 4,4'-bipyridinium dihydrate
• Chemical name: 4,4'-bipyridinium 8-hydroxy-7-iodoquinoline-5-sulfonate dihydrate
• Formula: C19 H18 I N3 O6 S
• Calculated formula: C19 H16 I N3 O6 S
• SMILES: Ic1cc(S(=O)(=O)[O-])c2cccnc2c1O.[nH+]1ccc(cc1)c1ccncc1.O.O
• Title of publication: Hydrogen-bonded supramolecular motifs in 4,4'-bipyridinium 8-hydroxy-7-iodoquinoline-5-sulfonate dihydrate
• Authors of publication: Madhukar Hemamalini; Packianathan Thomas Muthiah; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o284 - o286
• a: 9.657 ± 0.003 Å
• b: 15.213 ± 0.003 Å
• c: 14.679 ± 0.002 Å
• α: 90°
• β: 106.01 ± 0.03°
• γ: 90°
• Cell volume: 2072.9 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes