Information card for entry 1515655

Structure parameters

• Formula: C28 H28 B F10 N
• Calculated formula: C28 H28 B F10 N
• SMILES: [NH+]1([C@H]2[C@H]([B](C#CCCC)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1.[NH+]1([C@@H]2[C@@H]([B](C#CCCC)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)CCCCC1
• Title of publication: Intramolecular frustrated N/B lewis pairs by enamine hydroboration
• Authors of publication: Schwendemann, Sina; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1842
• a: 18.8907 ± 0.0006 Å
• b: 17.3259 ± 0.0006 Å
• c: 16.9954 ± 0.0006 Å
• α: 90°
• β: 105.094 ± 0.003°
• γ: 90°
• Cell volume: 5370.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No