Information card for entry 4087967

Structure parameters

• Formula: C26 H12 B F15 O3
• Calculated formula: C26 H12 B F15 O3
• SMILES: c1(c(c(c(c(c1F)F)F)F)[B]1(c2c(F)c(F)c(F)c(F)c2F)[O]=C(OCC)O/C(=C\CC)C1c1c(F)c(F)c(F)c(F)c1F)F
• 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: 9.6463 ± 0.0004 Å
• b: 12.1922 ± 0.0005 Å
• c: 12.25 ± 0.0005 Å
• α: 96.542 ± 0.003°
• β: 91.236 ± 0.003°
• γ: 97.1 ± 0.003°
• Cell volume: 1419.43 ± 0.1 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: 0.0666
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No