Information card for entry 7242547

Structure parameters

• Formula: C30 H20 Br2 F2 O2
• Calculated formula: C30 H20 Br2 F2 O2
• SMILES: Brc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)c2ccc(Br)cc2)[C@H](c2ccc(F)cc2)[C@@H]1c1ccc(F)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: 25.2955 ± 0.0018 Å
• b: 11.9432 ± 0.0009 Å
• c: 34.778 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10506.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.92 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No