Information card for entry 7122849

Structure parameters

• Formula: C10 H12 F N O
• Calculated formula: C10 H12 F N O
• 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: 5.7997 ± 0.0002 Å
• b: 7.802 ± 0.0003 Å
• c: 10.7127 ± 0.0004 Å
• α: 101.38 ± 0.003°
• β: 93.123 ± 0.003°
• γ: 94.168 ± 0.003°
• Cell volume: 472.78 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No