Information card for entry 7020712

Structure parameters

• Formula: C51 H57 B F5 N P2
• Calculated formula: C51 H57 B F5 N P2
• SMILES: P(CC[B]([n]1ccccc1)(CCP(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 10.848 ± 0.002 Å
• b: 13.014 ± 0.003 Å
• c: 19.466 ± 0.004 Å
• α: 95.9 ± 0.03°
• β: 92.54 ± 0.03°
• γ: 110.5 ± 0.03°
• Cell volume: 2550.9 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1233
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No