Information card for entry 4064339

Structure parameters

• Formula: C14 H19 B F3 Fe N
• Calculated formula: C14 H19 B F3 Fe N
• SMILES: [Fe]12345678([N]9([CH]5=[CH]6[CH]7=[CH]89)[B](F)(F)F)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis and Structures of 1′,2′,3′,4′,5′-Pentamethylazaferrocene Complexes with Lewis Acidic Boranes
• Authors of publication: Brunker, Tim J.; Roembke, Benjamin T.; Golen, James A.; Rheingold, Arnold L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2272
• a: 7.5409 ± 0.0012 Å
• b: 15.389 ± 0.003 Å
• c: 12.581 ± 0.002 Å
• α: 90°
• β: 95.792 ± 0.002°
• γ: 90°
• Cell volume: 1452.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No