Information card for entry 7245291

Structure parameters

• Formula: C21 H16 Cl F5 N2 O
• Calculated formula: C21 H16 Cl F5 N2 O
• Title of publication: Reversible On/Off Conformational Switching of Pentafluorobenzoyl Amide Triggered by Acid Vapor and Sublimation
• Authors of publication: Yamasaki, Ryu; Harada, Misuzu; Ito, Ai; Fukuda, Kazuo; Matsumoto, Shota; Karasawa, Satoru; Okamoto, Iwao
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 13.1986 ± 0.0003 Å
• b: 9.3685 ± 0.0003 Å
• c: 32.0246 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.88 ± 0.19 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No