Information card for entry 1571606

Structure parameters

• Formula: C15 H10 Cl F3 N2 O2
• Calculated formula: C8.57143 H5.71429 Cl0.571429 F1.71429 N1.14286 O1.14286
• Title of publication: Trimodal operation of a robust smart organic crystal.
• Authors of publication: Wu, Wenbo; Chen, Kui; Yu, Hui; Zhu, Jiaxuan; Feng, Yaoguang; Wang, Jingkang; Huang, Xin; Li, Liang; Hao, Hongxun; Wang, Ting; Wang, Na; Naumov, Panče
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9287 - 9297
• a: 19.0164 ± 0.0019 Å
• b: 9.4918 ± 0.0012 Å
• c: 8.9166 ± 0.0011 Å
• α: 90°
• β: 85.985 ± 0.01°
• γ: 90°
• Cell volume: 1605.5 ± 0.3 ų
• Cell temperature: 374.4 K
• Ambient diffraction temperature: 374.4 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2936
• Weighted residual factors for all reflections included in the refinement: 0.3238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No