Information card for entry 4072370

Structure parameters

• Formula: C27 H22 B Fe N O
• Calculated formula: C27 H22 B Fe N O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]1([O]=n2ccccc2)c2c(cccc2)c2c1cccc2)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 12.4839 ± 0.0007 Å
• b: 11.3114 ± 0.0004 Å
• c: 15.0039 ± 0.0007 Å
• α: 90°
• β: 97.82 ± 0.004°
• γ: 90°
• Cell volume: 2099 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No