Information card for entry 4135154

Structure parameters

• Formula: C38 H33 B Cl2 F10 N2 O
• Calculated formula: C38 H33 B Cl2 F10 N2 O
• SMILES: Clc1c(c(Cl)cc(c1)[C@H]1C[C@@H]2C=C[C@H]1C2)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH+]12CCN(CC2)CC1.c1(ccccc1)C.Clc1c(c(Cl)cc(c1)[C@@H]1C[C@H]2C=C[C@@H]1C2)[B](O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[NH+]12CCN(CC2)CC1.c1(ccccc1)C
• Title of publication: ROMP-Boranes as Moisture-Tolerant and Recyclable Lewis Acid Organocatalysts.
• Authors of publication: Vidal, Fernando; McQuade, James; Lalancette, Roger; Jäkle, Frieder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 34
• Pages of publication: 14427 - 14431
• a: 12.3534 ± 0.0002 Å
• b: 16.8232 ± 0.0003 Å
• c: 16.9837 ± 0.0003 Å
• α: 90°
• β: 96.717 ± 0.001°
• γ: 90°
• Cell volume: 3505.39 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0864
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No