Information card for entry 4083364

Structure parameters

• Formula: C22 H34 B Fe N
• Calculated formula: C22 H34 B Fe N
• SMILES: [Fe]12345678([N]9([CH]5=[CH]6[CH]7=[CH]89)[BH]5C6CCCC5CCC6)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• 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: 15.9109 ± 0.0007 Å
• b: 12.9151 ± 0.0006 Å
• c: 19.9824 ± 0.0009 Å
• α: 90°
• β: 100.639 ± 0.001°
• γ: 90°
• Cell volume: 4035.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No