Information card for entry 4026415

Structure parameters

• Formula: C8 H8 O S
• Calculated formula: C8 H8 O S
• Title of publication: Solid-State Thiotropolone: An Extremely Rapid Intramolecular Proton Transfer
• Authors of publication: Takahisa Machiguchi; Toshio Hasegawa; Hideki Saitoh; Shinichi Yamabe; Shoko Yamazaki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5457 - 5460
• a: 13.169 ± 0.009 Å
• b: 7.432 ± 0.002 Å
• c: 14.718 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.5 ± 1.4 ų
• Cell temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for significantly intense reflections: 2.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No