Information card for entry 4064338

Structure parameters

• Formula: C14 H22 B Fe N
• Calculated formula: C14 H22 B Fe N
• SMILES: [CH]12=[CH]3[CH]4=[CH]5[Fe]6789134([c]1([c]9([c]8([c]7([c]61C)C)C)C)C)[N]25[BH3]
• 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: 15.2204 ± 0.0017 Å
• b: 15.4221 ± 0.0018 Å
• c: 30.354 ± 0.003 Å
• α: 89.936 ± 0.002°
• β: 86.745 ± 0.002°
• γ: 89.897 ± 0.002°
• Cell volume: 7113.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No