Information card for entry 4087960

Structure parameters

• Formula: C25 H8 B F15 N2 O
• Calculated formula: C25 H8 B F15 N2 O
• SMILES: [B](/C=C1/OC(=[NH+]C1)NCC#C)(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
• 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: 9.2926 ± 0.0002 Å
• b: 10.8449 ± 0.0003 Å
• c: 24.2433 ± 0.0007 Å
• α: 90°
• β: 99.85 ± 0.003°
• γ: 90°
• Cell volume: 2407.16 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No