Information card for entry 4083363

Structure parameters

• Formula: C14 H19 B Cl3 Fe N
• Calculated formula: C14 H19 B Cl3 Fe N
• SMILES: [Fe]12345678([N]9([CH]5=[CH]6[CH]7=[CH]89)[B](Cl)(Cl)Cl)[c]5([c]1([c]2([c]3([c]45C)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: 11.3588 ± 0.0003 Å
• b: 9.8012 ± 0.0003 Å
• c: 14.7843 ± 0.0004 Å
• α: 90°
• β: 93.468 ± 0.001°
• γ: 90°
• Cell volume: 1642.92 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No