Information card for entry 7126009

Structure parameters

• Formula: C23 H12 B F9 O4
• Calculated formula: C23 H12 B F9 O4
• SMILES: COC1=C(C(=[O][B](O1)(c1cc(F)c(F)c(F)c1)c1cc(c(c(c1)F)F)F)OC)c1cc(F)c(F)c(F)c1
• 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: 7.8452 ± 0.0004 Å
• b: 10.557 ± 0.0006 Å
• c: 15.699 ± 0.0009 Å
• α: 71.33 ± 0.005°
• β: 75.721 ± 0.005°
• γ: 84.401 ± 0.004°
• Cell volume: 1193.5 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No