Information card for entry 7128032

Structure parameters

• Formula: C21 H19 I O2 S2
• Calculated formula: C21 H19 I O2 S2
• SMILES: Ic1c(c(ccc1C)C)c1c(SS(=O)(=O)c2ccccc2)cccc1C
• Title of publication: Enantioselective preparation of atropisomeric biaryl trifluoromethylsulfanes via ring-opening of cyclic diaryliodoniums.
• Authors of publication: Duan, Longhui; Wang, Zhonggui; Zhao, Kun; Gu, Zhenhua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 32
• Pages of publication: 3881 - 3884
• a: 8.1814 ± 0.0003 Å
• b: 11.4924 ± 0.0004 Å
• c: 21.1523 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1988.82 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No