Information card for entry 7120109

Structure parameters

• Formula: C41 H51 B2 Cl3 N2
• Calculated formula: C41 H51 B2 Cl3 N2
• 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: 19.1181 ± 0.0002 Å
• b: 19.0706 ± 0.0002 Å
• c: 21.2422 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7744.77 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0381
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No