Information card for entry 2203715

Structure parameters

• Common name: 7-iodo-8-hydroxquinoline-5-sulfonic acid‒urea‒water (1/1/1)
• Formula: C10 H12 I N3 O6 S
• Calculated formula: C10 H12 I N3 O6 S
• SMILES: c1ccc2c(cc(c(c2[nH+]1)O)I)S(=O)(=O)[O-].C(=O)(N)N.O
• Title of publication: The 1/1/1 adduct hydrate of 8-hydroxy-7-iodoquinoline-5-sulfonic acid (ferron) with urea
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o1040 - o1042
• a: 10.025 ± 0.003 Å
• b: 7.335 ± 0.003 Å
• c: 9.845 ± 0.003 Å
• α: 90°
• β: 108.05 ± 0.02°
• γ: 90°
• Cell volume: 688.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes