Information card for entry 1515656

Structure parameters

• Formula: C33 H24 B F10 N
• Calculated formula: C33 H24 B F10 N
• SMILES: [NH+]1(C(C[B](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2)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: 8.9726 ± 0.0004 Å
• b: 13.4786 ± 0.0006 Å
• c: 24.6543 ± 0.0017 Å
• α: 90°
• β: 93.952 ± 0.004°
• γ: 90°
• Cell volume: 2974.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0855
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No