Information card for entry 4105276

Structure parameters

• Formula: C41 H26 B F15 Fe Zr
• Calculated formula: C41 H26 B F15 Fe Zr
• SMILES: [Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]8[cH]7[cH]6[cH]51)[c]12[Fe]3456789([cH]1[c]3(C)[cH]4[cH]25)[cH]1[cH]9[c]8([cH]7[cH]61)C.Fc1c(F)c(F)c(c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)C
• Title of publication: Stabilizing Zr and Ti Cations by Interaction With a Ferrocenyl Fragment
• Authors of publication: Alberto Ramos; Edwin Otten; Douglas W. Stephan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15610 - 15611
• a: 13.4146 ± 0.0016 Å
• b: 15.9532 ± 0.0017 Å
• c: 16.5904 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3550.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No