Information card for entry 4107110

Structure parameters

• Formula: C62 H62 B F20 O2 P Zr
• Calculated formula: C62 H62 B F20 O2 P Zr
• SMILES: [Zr]12345678(OCC)(Oc9ccccc9[P+](C(C)(C)C)(C(C)(C)C)CC)([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.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• 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: 10.7058 ± 0.0003 Å
• b: 16.8021 ± 0.0005 Å
• c: 17.3832 ± 0.0005 Å
• α: 93.162 ± 0.002°
• β: 100.509 ± 0.002°
• γ: 95.665 ± 0.002°
• Cell volume: 3050.86 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No