Information card for entry 7242549

Structure parameters

• Formula: C30 H18 Br2 F4 O2
• Calculated formula: C30 H18 Br2 F4 O2
• SMILES: Brc1ccc(C(=O)[C@@H]2[C@@H]([C@@H](c3cc(F)cc(F)c3)[C@H]2c2cc(F)cc(F)c2)C(=O)c2ccc(Br)cc2)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: 12.606 ± 0.005 Å
• b: 24.432 ± 0.01 Å
• c: 9.056 ± 0.003 Å
• α: 90°
• β: 114.764 ± 0.011°
• γ: 90°
• Cell volume: 2532.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No