Information card for entry 4087966

Structure parameters

• Formula: C22 H5 B F15 N O2
• Calculated formula: C22 H5 B F15 N O2
• SMILES: [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)Oc1oc(c[nH+]1)C
• Title of publication: Pathways to Functionalized Heterocycles: Propargyl Rearrangement using B(C6F5)3
• Authors of publication: Wilkins, Lewis C.; Wieneke, Philipp; Newman, Paul D.; Kariuki, Benson M.; Rominger, Frank; Hashmi, A. Stephen K.; Hansmann, Max M.; Melen, Rebecca L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 5298
• a: 8.218 ± 0.0005 Å
• b: 10.6283 ± 0.0008 Å
• c: 13.5393 ± 0.0007 Å
• α: 92.431 ± 0.005°
• β: 100.822 ± 0.005°
• γ: 108.692 ± 0.006°
• Cell volume: 1093.56 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No