Information card for entry 4087964

Structure parameters

• Common name: 11b in manuscript
• Formula: C29 H19 B F15 N O2
• Calculated formula: C29 H19 B F15 N O2
• SMILES: [B]1(C(/C(=C/C)OC(=[N+](C(C)C)C(C)C)O1)c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)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: 9.254 ± 0.003 Å
• b: 11.596 ± 0.004 Å
• c: 14.792 ± 0.006 Å
• α: 102.195 ± 0.008°
• β: 93.271 ± 0.009°
• γ: 108.528 ± 0.008°
• Cell volume: 1457.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No