Information card for entry 4505385

Structure parameters

• Formula: C5 H5 N S
• Calculated formula: C5 H5 N S
• SMILES: S=c1cc[nH]cc1
• Title of publication: A New Polymorph of 4-Pyridinethione Containing a Helical Assembly Based on N−H···S Hydrogen Bonds
• Authors of publication: Muthu, Sebastian; Vittal, Jagadese J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1181
• a: 6.1082 ± 0.0004 Å
• b: 19.6249 ± 0.0014 Å
• c: 8.9246 ± 0.0006 Å
• α: 90°
• β: 90.184 ± 0.002°
• γ: 90°
• Cell volume: 1069.81 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No