Information card for entry 7020711

Structure parameters

• Formula: C36 H40 B F5 N P
• Calculated formula: C36 H40 B F5 N P
• SMILES: P(CC[B](/C=C/CCC)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)(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: 17.452 ± 0.0003 Å
• b: 11.51 ± 0.0002 Å
• c: 16.686 ± 0.0005 Å
• α: 90°
• β: 98.408 ± 0.001°
• γ: 90°
• Cell volume: 3315.73 ± 0.13 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: 0.0726
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No