Information card for entry 7114623

Structure parameters

• Formula: C30 H12 B F15 O2
• Calculated formula: C30 H12 B F15 O2
• SMILES: O1C(=[O+]C(=C1C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C)c1ccc(cc1)C
• Title of publication: B(C6F5)3 promoted cyclisation of internal propargyl esters: structural characterisation of 1,3-dioxolium compounds
• Authors of publication: Max M. Hansmann; Rebecca L. Melen; Frank Rominger; A. Stephen K. Hashmi; Douglas W. Stephan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7243
• a: 10.6886 ± 0.0005 Å
• b: 11.3024 ± 0.0005 Å
• c: 12.794 ± 0.0006 Å
• α: 67.05 ± 0.002°
• β: 74.863 ± 0.002°
• γ: 83.714 ± 0.002°
• Cell volume: 1373.83 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No