Information card for entry 2201291

Structure parameters

• Common name: sodium pyrithione dihydrate
• Chemical name: Sodium 1-hydroxypyridine-2(1H)-thiolate dihydrate
• Formula: C5 H8 N Na O3 S
• Calculated formula: C5 H8 N Na O3 S
• SMILES: c1(ccccn1=O)[S-].O.[Na+].O
• Title of publication: Sodium 1-hydroxypyridine-2(1<i>H</i>)-thiolate dihydrate
• Authors of publication: Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: m492 - m493
• a: 7.916 ± 0.004 Å
• b: 12.114 ± 0.006 Å
• c: 13.28 ± 0.007 Å
• α: 106.19 ± 0.02°
• β: 98.18 ± 0.01°
• γ: 95.43 ± 0.02°
• Cell volume: 1198.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes