Information card for entry 2202448

Structure parameters

• Common name: Barium ferron tetrahydrate
• Chemical name: triaqua(μ-8-hydroxy-7-iodoquinoline-5-sulfonato)barium(II) monohydrate
• Formula: C9 H12 Ba I N O8 S
• Calculated formula: C9 H12 Ba I N O8 S
• SMILES: [Ba]([OH2])([OH2])[OH2].[O-]S(=O)(=O)c1cc(I)c([O-])c2ncccc12.O
• Title of publication: Supramolecular organization <i>via</i> varied coordination modes in triaqua(μ-8-hydroxy-7-iodoquinoline-5-sulfonato)barium(II) monohydrate
• Authors of publication: Packianathan Thomas Muthiah; Savarimuthu Francis; Gabriele Bocelli; Andrea Cantoni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1164 - m1167
• a: 7.6 ± 0.003 Å
• b: 10.089 ± 0.002 Å
• c: 10.261 ± 0.003 Å
• α: 89.6 ± 0.03°
• β: 77.52 ± 0.02°
• γ: 85.63 ± 0.03°
• Cell volume: 765.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes