Information card for entry 4105278

Structure parameters

• Formula: C46 H44 B F15 Fe N P Ti
• Calculated formula: C46 H44 B F15 Fe N P Ti
• SMILES: [Fe]123456789([cH]%10[cH]5[cH]4[cH]9[cH]2%10)[Ti]2459(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)([cH]%10[cH]2[cH]4[cH]5[cH]9%10)[c]26[cH]1[cH]3[cH]7[cH]82.Fc1c([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)C)c(F)c(F)c(F)c1F
• 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: 9.7656 ± 0.0003 Å
• b: 28.7619 ± 0.0007 Å
• c: 16.3906 ± 0.0004 Å
• α: 90°
• β: 106.234 ± 0.001°
• γ: 90°
• Cell volume: 4420.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No