Information card for entry 7020710

Structure parameters

• Formula: C19 H23 B F5 N
• Calculated formula: C19 H23 B F5 N
• SMILES: [B]1(C2CCCC1CCC2)(C#[N]C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Functional group chemistry at intramolecular frustrated Lewis pairs: substituent exchange at the Lewis acid site with 9-BBN.
• Authors of publication: Erdmann, Markus; Rösener, Christian; Holtrichter-Rößmann, Thorsten; Daniliuc, Constantin G.; Fröhlich, Roland; Uhl, Werner; Würthwein, Ernst-Ulrich; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 709 - 718
• a: 27.7049 ± 0.0007 Å
• b: 9.8068 ± 0.0002 Å
• c: 13.6633 ± 0.0005 Å
• α: 90°
• β: 93.373 ± 0.002°
• γ: 90°
• Cell volume: 3705.84 ± 0.18 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: 0.0395
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No