Information card for entry 7245290

Structure parameters

• Formula: C21 H17 Cl F5 N2 O1.5
• Calculated formula: C21 H17 Cl F5 N2 O1.5
• 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: 9.0543 ± 0.0002 Å
• b: 13.035 ± 0.0002 Å
• c: 34.3367 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4052.51 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No