Information card for entry 7154652

Structure parameters

• Formula: C28 H26 B F10 N
• Calculated formula: C28 H26 B F10 N
• SMILES: [N]12([C@]34[C@@H](C=C(C[C@H]3CCCC4)C)[B]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CCCCC1.[N]12([C@@]34[C@H](C=C(C[C@@H]3CCCC4)C)[B]2(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)CCCCC1
• Title of publication: Enamine/butadienylborane cycloaddition in the frustrated Lewis pair regime.
• Authors of publication: Chen, Guo-Qiang; Türkyilmaz, Fatma; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 42
• Pages of publication: 10477 - 10486
• a: 9.0475 ± 0.0002 Å
• b: 10.2558 ± 0.0002 Å
• c: 14.7499 ± 0.0005 Å
• α: 84.788 ± 0.001°
• β: 79.791 ± 0.001°
• γ: 76.629 ± 0.002°
• Cell volume: 1308.68 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1011
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No