Information card for entry 7122851

Structure parameters

• Formula: C11 H12 F N O3
• Calculated formula: C11 H12 F N O3
• 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: 8.5328 ± 0.0001 Å
• b: 10.2996 ± 0.0001 Å
• c: 23.8575 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.7 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No