Information card for entry 4076596

Structure parameters

• Formula: C40 H36 Al F15 Zr
• Calculated formula: C40 H36 Al F15 Zr
• SMILES: [Zr]12345678(C)([c]9([c]2([c]3([c]4([c]19C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[CH3][Al](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Correction to Structure, Dynamics, and Polymerization Activity of Zirconocenium Ion Pairs Generated with Boron-C6F5Compounds and Al2R6
• Authors of publication: Mathis, Déborah; Couzijn, Erik P. A.; Chen, Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2117
• a: 13.386 ± 0.0003 Å
• b: 14.1535 ± 0.0004 Å
• c: 20.608 ± 0.0007 Å
• α: 90°
• β: 94.0228 ± 0.0009°
• γ: 90°
• Cell volume: 3894.75 ± 0.19 ų
• Cell temperature: 173 K
• Number of distinct elements: 5
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No