Information card for entry 4083367

Structure parameters

• Formula: C40.25 H26.5 B2 Cl0.5 F20 N4
• Calculated formula: C40.25 H26.5 B2 Cl0.5 F20 N4
• SMILES: ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[n]1(cn(cc1)C)[B]1([n]2cn(cc2)C)C2CCCC1CCC2
• Title of publication: Formation, Stability, and Structures of Borenium and Boronium Cations Derived from Pentamethylazaferrocene‒Boranes by Hydride or Chloride Abstraction Reactions
• Authors of publication: Bentivegna, BriAnne; Mariani, Christine I.; Smith, Jason R.; Ma, Shuhua; Rheingold, Arnold L.; Brunker, Tim J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2820
• a: 14.9581 ± 0.0007 Å
• b: 33.58 ± 0.002 Å
• c: 15.7372 ± 0.0007 Å
• α: 90°
• β: 90.044 ± 0.002°
• γ: 90°
• Cell volume: 7904.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No