Information card for entry 2006696

Structure parameters

• Formula: C5 H5 N O S
• Calculated formula: C5 H5 N O S
• SMILES: c1cc(=S)ccn1O
• Title of publication: Hydrogen Bonding in 1-Hydroxy-4(1<i>H</i>)-pyridinethione
• Authors of publication: Hartung, Jens; Svoboda, Ingrid; Duarte, Maria Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1631 - 1634
• a: 8.352 ± 0.001 Å
• b: 10.664 ± 0.001 Å
• c: 12.65 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1126.68 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.0679
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No