Information card for entry 1515661

Structure parameters

• Formula: C43 H38 B F10 N O
• Calculated formula: C43 H38 B F10 N O
• SMILES: [N+]1([C@H]2[C@H]([B](OC(c3ccccc3)c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)=CCCCC1.c1(ccccc1)C.[N+]1([C@@H]2[C@@H]([B](OC(c3ccccc3)c3ccccc3)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)CCCC2)=CCCCC1.c1(ccccc1)C
• 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: 20.3695 ± 0.0008 Å
• b: 9.2993 ± 0.0007 Å
• c: 21.591 ± 0.001 Å
• α: 90°
• β: 114.314 ± 0.002°
• γ: 90°
• Cell volume: 3727.1 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No