Information card for entry 7133561

Structure parameters

• Formula: C16 H18 F N O3
• Calculated formula: C16 H18 F N O3
• Title of publication: H/F substitution achieves high piezoelectricity in enantiomeric molecular crystals.
• Authors of publication: Mao, Wei-Xin; Zhou, Long-Xing; Deng, Xin; Lan, Jin-Fei; Song, Xian-Jiang; Zhang, Han-Yue
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 74
• Pages of publication: 10172 - 10175
• a: 7.282 ± 0.0002 Å
• b: 6.1726 ± 0.0002 Å
• c: 17.307 ± 0.0005 Å
• α: 90°
• β: 100.162 ± 0.002°
• γ: 90°
• Cell volume: 765.73 ± 0.04 ų
• Cell temperature: 296.23 ± 0.1 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No