Information card for entry 2201573

Structure parameters

• Common name: Sodium complex of HQS
• Chemical name: (8-hydroxyquinoline-5-sulfonato-N^1^,O^8^)sodium(I)
• Formula: C9 H6 N Na O4 S
• Calculated formula: C9 H6 N Na O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c2ncccc12.[Na+]
• Title of publication: Metal-binding modes in sulfoxines: supramolecular network in (8-hydroxyquinoline-5-sulfonato-<i>N</i>^1^,<i>O</i>^8^)sodium(I)
• Authors of publication: Savarimuthu Baskar Raj; Packianathan Thomas Muthiah; Gabriele Bocelli; Rita Olla
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: m513 - m516
• a: 8.284 ± 0.002 Å
• b: 10.488 ± 0.002 Å
• c: 10.916 ± 0.002 Å
• α: 90°
• β: 103.25 ± 0.02°
• γ: 90°
• Cell volume: 923.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0424
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes