Information card for entry 4107102

Structure parameters

• Formula: C59 H52 B F20 O2 P Zr
• Calculated formula: C59 H52 B F20 O2 P Zr
• SMILES: [Zr]12345678(Oc9ccccc9P(C(C)(C)C)C(C)(C)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](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: Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide Complexes
• Authors of publication: Andy M. Chapman; Mairi F. Haddow; Duncan F. Wass
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 18463 - 18478
• a: 10.6168 ± 0.0004 Å
• b: 15.6577 ± 0.0006 Å
• c: 34.2381 ± 0.0012 Å
• α: 90°
• β: 94.068 ± 0.002°
• γ: 90°
• Cell volume: 5677.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No