Information card for entry 1572123

Structure parameters

• Formula: C15 H12 F3 N O2
• Calculated formula: C15 H12 F3 N O2
• Title of publication: Preparation of intrinsically fragile bent crystals.
• Authors of publication: Seki, Tomohiro; Kobayashi, Shiori; Ishikawa, Rintaro; Yano, Keigo; Matsuo, Takumi; Hayashi, Shotaro
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12258 - 12263
• a: 12.3091 ± 0.0002 Å
• b: 5.0734 ± 0.0001 Å
• c: 41.7053 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.45 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No