Information card for entry 4516143

Structure parameters

• Formula: C22 H13 F2 I O2 S
• Calculated formula: C22 H13 F2 I O2 S
• SMILES: c1ccccc1S(=O)(=O)C(=C(C#Cc1ccc(cc1)F)\I)\c1ccc(cc1)F
• Title of publication: Metal-Free Synthesis of Functionalized Tetrasubstituted Alkenes by Three-Component Reaction of Alkynes, Iodine, and Sodium Sulfinates.
• Authors of publication: Zhang, Jitan; Liang, Zhenda; Wang, Jun; Guo, Ziyi; Liu, Changqing; Xie, Meihua
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18002 - 18015
• a: 15.127 ± 0.0017 Å
• b: 9.2725 ± 0.001 Å
• c: 15.5544 ± 0.0017 Å
• α: 90°
• β: 109.256 ± 0.001°
• γ: 90°
• Cell volume: 2059.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0352
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No