Information card for entry 7242545

Structure parameters

• Formula: C16 H11 F3 O
• Calculated formula: C16 H11 F3 O
• SMILES: Fc1cc(cc(F)c1F)/C=C/C(=O)c1ccc(cc1)C
• Title of publication: Fluorine as a robust balancer for tuning the reactivity of topo-photoreactions of chalcones and the photomechanical effects of molecular crystals
• Authors of publication: Shu, Yuanhong; Ye, Kaiqi; Yue, Yuan; Sun, Jingbo; Wang, Haoran; Zhong, Jiangbin; Yang, Xiqiao; Gao, Hongqiang; Lu, Ran
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5856 - 5868
• a: 5.5139 ± 0.0004 Å
• b: 7.8716 ± 0.0007 Å
• c: 15.1925 ± 0.0012 Å
• α: 94.221 ± 0.004°
• β: 95.914 ± 0.003°
• γ: 93.999 ± 0.004°
• Cell volume: 652.12 ± 0.09 ų
• Cell temperature: 196 ± 2 K
• Ambient diffraction temperature: 196.4 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No