Information card for entry 7120108

Structure parameters

• Formula: C41 H41 B2 Cl3 F10 N2
• Calculated formula: C41 H41 B2 Cl3 F10 N2
• SMILES: Cl[B](Cl)(Cl)c1c(F)c(F)c(F)c(c1F)F.Fc1c(c(F)c(F)c(c1F)F)B1N(C(=CC(=[N+]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A zwitterionic hydrocarbon-soluble borenium ion based on a β-diketiminate backbone
• Authors of publication: Abdalla, Joseph A. B.; Tirfoin, Rémi C.; Niu, Haoyu; Aldridge, Simon
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 20.4925 ± 0.0002 Å
• b: 10.7426 ± 0.0001 Å
• c: 37.1031 ± 0.0005 Å
• α: 90°
• β: 93.3411 ± 0.0005°
• γ: 90°
• Cell volume: 8154.09 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No