Information card for entry 4115853

Structure parameters

• Formula: C4 H6 O2 S
• Calculated formula: C4 H6 O2 S
• SMILES: S(C(=O)C)C(=O)C
• Title of publication: Structure and Conformational Properties of Diacetyl Sulfide in the Gaseous and Condensed Phases Explored by Gas Electron Diffraction, Single-Crystal X-ray Diffraction, Vibrational Spectroscopy, and Quantum Chemical Calculations
• Authors of publication: Rosana M. Romano; Carlos O. Della Védova; Anthony J. Downs; Heinz Oberhammer; Simon Parsons
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 12623 - 12631
• a: 4.223 ± 0.0007 Å
• b: 11.2105 ± 0.0017 Å
• c: 12.332 ± 0.002 Å
• α: 90°
• β: 94.544 ± 0.016°
• γ: 90°
• Cell volume: 581.99 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No