Information card for entry 7122850

Structure parameters

• Formula: C9 H8 F2 O S
• Calculated formula: C9 H8 F2 O S
• Title of publication: Combined Experimental and Theoretical Study of Long-Range H F Interactions in α Fluoro Amides
• Authors of publication: Cosimi, Elena; Trapp, Nils; Ebert, Marc-Olivier; Wennemers, Helma
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.7309 ± 0.0001 Å
• b: 15.2234 ± 0.0002 Å
• c: 10.3215 ± 0.0001 Å
• α: 90°
• β: 94.292 ± 0.001°
• γ: 90°
• Cell volume: 897.96 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No