Information card for entry 7242548

Structure parameters

• Formula: C15 H10 Br F O
• Calculated formula: C15 H10 Br F O
• SMILES: Brc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1
• 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: 5.8739 ± 0.0007 Å
• b: 7.4217 ± 0.0009 Å
• c: 14.0384 ± 0.0018 Å
• α: 90.767 ± 0.005°
• β: 97.082 ± 0.004°
• γ: 92.597 ± 0.004°
• Cell volume: 606.59 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No