Information card for entry 4072369

Structure parameters

• Formula: C22 H17 B2 F4 Fe
• Calculated formula: C22 H17 B2 F4 Fe
• SMILES: [Fe]12345678([c]9(B%10c%11c(c%12c%10cccc%12)cccc%11)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[B](F)(F)(F)[F-]
• Title of publication: 9-Ferrocenyl-9-borafluoreneA Redox-Switchable Main Group Lewis Acid
• Authors of publication: Kaufmann, Linda; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6215
• a: 9.7741 ± 0.0012 Å
• b: 7.6859 ± 0.0012 Å
• c: 25.183 ± 0.003 Å
• α: 90°
• β: 92.787 ± 0.01°
• γ: 90°
• Cell volume: 1889.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1679
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2076
• Weighted residual factors for all reflections included in the refinement: 0.2516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No