Information card for entry 2312747

Structure parameters

• Chemical name: Benzoyl fluoride
• Formula: C7 H5 F O
• Calculated formula: C7 H5 F O
• Title of publication: Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates.
• Authors of publication: Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 12.592 ± 0.003 Å
• b: 7.2274 ± 0.0017 Å
• c: 13.473 ± 0.003 Å
• α: 90°
• β: 104.77 ± 0.02°
• γ: 90°
• Cell volume: 1185.6 ± 0.5 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 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: 0.1146
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No