Information card for entry 4125158

Structure parameters

• Formula: C24 H15 F6 I O3
• Calculated formula: C24 H15 F6 I O3
• SMILES: c12ccccc1C(C(F)(F)F)(C(F)(F)F)O[I]2C(=C\OC(=O)c1ccccc1)\c1ccccc1
• Title of publication: Pd-Catalyzed Conversion of Alkynyl-λ(3)-iodanes to Alkenyl-λ(3)-iodanes via Stereoselective 1,2-Iodine(III) Shift/1,1-Hydrocarboxylation.
• Authors of publication: Wu, Junliang; Deng, Xiaozhou; Hirao, Hajime; Yoshikai, Naohiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9105 - 9108
• a: 8.8713 ± 0.0003 Å
• b: 10.9507 ± 0.0003 Å
• c: 11.5619 ± 0.0003 Å
• α: 86.324 ± 0.002°
• β: 83.416 ± 0.002°
• γ: 88.711 ± 0.002°
• Cell volume: 1113.37 ± 0.06 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0245
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No