Information card for entry 4105275

Structure parameters

• Formula: C39 H22 B F15 Fe Zr
• Calculated formula: C39 H22 B F15 Fe Zr
• SMILES: [Zr]12345678([c]9%10[Fe]%11%12%13%14%15%16%17([cH]%18[cH]%14[cH]%15[cH]%16[cH]%13%18)[cH]%10[cH]%11[cH]%17[cH]9%12)([cH]9[cH]2[cH]7[cH]1[cH]49)[cH]1[cH]3[cH]5[cH]6[cH]81.Fc1c(c(F)c(F)c(c1F)F)[B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(c(c(c1F)F)F)F)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: 13.177 ± 0.0011 Å
• b: 15.864 ± 0.0014 Å
• c: 16.2706 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3401.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No