Information card for entry 4083365

Structure parameters

• Formula: C53 H42 B2 Cl2 F20 Fe2 N2
• Calculated formula: C52 H40 B2 F20 Fe2 N2
• SMILES: [Fe]12345678([N]9([BH2][N]%10%11[Fe]%12%13%14%15%16%17%18([CH]%10=[CH]%12[CH]%13=[CH]%11%14)[c]%10([c]%18([c]%17([c]%16([c]%15%10C)C)C)C)C)[CH]1=[CH]2[CH]3=[CH]49)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.[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)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: 13.2305 ± 0.0008 Å
• b: 13.6723 ± 0.0008 Å
• c: 16.9454 ± 0.0016 Å
• α: 99.103 ± 0.001°
• β: 90.705 ± 0.001°
• γ: 118.866 ± 0.001°
• Cell volume: 2636.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0364
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No