Information card for entry 7242542

Structure parameters

• Formula: C15 H10 Br F O
• Calculated formula: C15 H10 Br F O
• SMILES: Brc1ccc(C(=O)/C=C/c2ccc(F)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: 4.0121 ± 0.0003 Å
• b: 23.1292 ± 0.0019 Å
• c: 13.5026 ± 0.0013 Å
• α: 90°
• β: 96.284 ± 0.003°
• γ: 90°
• Cell volume: 1245.47 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.89 K
• Number of distinct elements: 5
• 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: 0.1323
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No