Information card for entry 7242544

Structure parameters

• Formula: C16 H12 F2 O2
• Calculated formula: C16 H12 F2 O2
• SMILES: O(C)c1ccc(C(=O)/C=C/c2cc(F)cc(F)c2)cc1
• 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: 10.5214 ± 0.0004 Å
• b: 3.9362 ± 0.0001 Å
• c: 30.9616 ± 0.0012 Å
• α: 90°
• β: 91.344 ± 0.002°
• γ: 90°
• Cell volume: 1281.9 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.89 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No