Information card for entry 7120107

Structure parameters

• Formula: C58 H62 Al B F15 N2 O
• Calculated formula: C58 H62 Al B F15 N2 O
• SMILES: [Al]1([O]2CCCC2)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C[B](c1c(F)c(F)c(F)c(c1F)F)(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)C)c1c(cccc1C(C)C)C(C)C)C.C(CCC)CC
• 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: 11.3489 ± 0.0003 Å
• b: 12.4418 ± 0.0004 Å
• c: 21.2535 ± 0.0005 Å
• α: 77.338 ± 0.002°
• β: 81.922 ± 0.002°
• γ: 81.571 ± 0.002°
• Cell volume: 2878.07 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9699
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No