Information card for entry 7126012

Structure parameters

• Formula: C32 H15 B F15 I O2
• Calculated formula: C32 H15 B F15 I O2
• SMILES: [I+](C1=C(O[B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CC(CC1=O)(C)C)c1ccccc1
• Title of publication: 1,3-Carboboration of iodonium ylides.
• Authors of publication: Gazis, Theodore A.; Mohajeri Thaker, Bayan A. J.; Willcox, Darren; Ould, Darren M. C.; Wenz, Jan; Rawson, Jeremy M.; Hill, Michael S.; Wirth, Thomas; Melen, Rebecca L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 22
• Pages of publication: 3345 - 3348
• a: 16.1557 ± 0.0004 Å
• b: 37.6672 ± 0.0011 Å
• c: 16.7091 ± 0.0004 Å
• α: 90°
• β: 104.564 ± 0.003°
• γ: 90°
• Cell volume: 9841.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No