Information card for entry 7126011

Structure parameters

• Formula: C24 H14 B F9 O3
• Calculated formula: C24 H14 B F9 O3
• SMILES: Fc1cc(cc(F)c1F)[B]1([O]=C(C(c2cc(F)c(F)c(F)c2)=C(O1)C)OCC)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: 9.0378 ± 0.0008 Å
• b: 17.4814 ± 0.0012 Å
• c: 14.4485 ± 0.001 Å
• α: 90°
• β: 96.721 ± 0.007°
• γ: 90°
• Cell volume: 2267.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No