Information card for entry 2233583

Structure parameters

• Chemical name: 4-(Pyridin-2-yl)-1,3-dithiol-2-one
• Formula: C8 H5 N O S2
• Calculated formula: C8 H5 N O S2
• SMILES: S1C(c2ncccc2)=CSC1=O
• Title of publication: 4-(Pyridin-2-yl)-1,3-dithiol-2-one
• Authors of publication: Zhou, Guoquan; Chen, Xinzhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o432
• a: 11.157 ± 0.002 Å
• b: 5.3216 ± 0.001 Å
• c: 13.689 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 812.8 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes