Information card for entry 4112831

Structure parameters

• Chemical name: 1-Benzyl-3-(2-thioxothiazolidine-3-carbonyl)pyridinium bromide
• Formula: C16 H15 Br N2 O S2
• Calculated formula: C16 H15 Br N2 O S2
• 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: 8.132 ± 0.003 Å
• b: 7.399 ± 0.002 Å
• c: 14.431 ± 0.003 Å
• α: 90°
• β: 101.49 ± 0.02°
• γ: 90°
• Cell volume: 850.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 1.476
• Goodness-of-fit parameter for significantly intense reflections: 1.45
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No