Information card for entry 1501862

Structure parameters

• Formula: C22 H6 B F15 O
• Calculated formula: C22 H6 B F15 O
• SMILES: [O]1([B](C(=CC1)c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)C
• Title of publication: 1,1-carboboration of 1-alkynes: a conceptual alternative to the hydroboration reaction.
• Authors of publication: Chen, Chao; Voss, Tanja; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 62 - 65
• a: 14.2119 ± 0.0002 Å
• b: 16.668 ± 0.0002 Å
• c: 18.1682 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4303.75 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No