Information card for entry 4133521

Structure parameters

• Common name: 175-B-F2
• Formula: C20 H20 O3 S
• Calculated formula: C20 H20 O3 S
• SMILES: S1(=O)c2ccccc2C(=O)/C1=C(\c1c(OC)cccc1)C(C)(C)C
• Title of publication: Photon-Only Molecular Motor with Reverse Temperature-Dependent Efficiency.
• Authors of publication: Gerwien, Aaron; Mayer, Peter; Dube, Henry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16442 - 16445
• a: 10.3115 ± 0.0003 Å
• b: 12.0645 ± 0.0003 Å
• c: 13.9574 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.34 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No