Information card for entry 4034323

Structure parameters

• Formula: C28 H20 Br Cl3 O S2
• Calculated formula: C28 H20 Br Cl3 O S2
• SMILES: Brc1ccc2c3C(=C\4c5c(Sc6c4cccc6)cc(O)cc5)\C(CSc3ccc2c1)C.ClC(Cl)Cl
• Title of publication: Pumping a Ring-Sliding Molecular Motion by a Light-Powered Molecular Motor.
• Authors of publication: Yu, Jing-Jing; Zhao, Li-Yang; Shi, Zhao-Tao; Zhang, Qi; London, Gabor; Liang, Wen-Jing; Gao, Chuan; Li, Ming-Ming; Cao, Xiao-Ming; Tian, He; Feringa, Ben L.; Qu, Da-Hui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5790 - 5802
• a: 9.87 ± 0.0005 Å
• b: 12.7437 ± 0.0005 Å
• c: 21.0391 ± 0.0011 Å
• α: 90°
• β: 98.435 ± 0.002°
• γ: 90°
• Cell volume: 2617.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No