Information card for entry 4083366

Structure parameters

• Formula: C38 H20 B F20 Fe N
• Calculated formula: C38 H20 B F20 Fe N
• SMILES: [Fe]12345678([NH]9[CH]1=[CH]2[CH]3=[CH]49)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.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
• 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: 14.22 ± 0.002 Å
• b: 15.099 ± 0.003 Å
• c: 17.019 ± 0.003 Å
• α: 78.609 ± 0.007°
• β: 86.314 ± 0.007°
• γ: 80.109 ± 0.007°
• Cell volume: 3527.1 ± 1.1 ų
• Cell temperature: 73 ± 2 K
• Ambient diffraction temperature: 73 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No