Information card for entry 4112830

Structure parameters

• Chemical name: 3-(pyridine-3-carbonyl)thiazolidin-2-thione
• Formula: C9 H8 N2 O S2
• Calculated formula: C9 H8 N2 O S2
• SMILES: S=C1SCCN1C(=O)c1cnccc1
• Title of publication: Cation-π Interactions of a Thiocarbonyl Group and a Carbonyl Group with a Pyridinium Nucleus
• Authors of publication: Shinji Yamada; Tomoko Misono; Seiji Tsuzuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 9862 - 9872
• a: 9.778 ± 0.002 Å
• b: 14.647 ± 0.004 Å
• c: 7.0557 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.1306
• Goodness-of-fit parameter for all reflections: 0.803
• Goodness-of-fit parameter for significantly intense reflections: 0.8
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No