Information card for entry 4107111

Structure parameters

• Formula: C36 H56 La O2 P
• Calculated formula: C36 H56 La O2 P
• SMILES: [La]123456789(Oc%10ccccc%10[P+](C(C)(C)C)(C(C)(C)C)CCCCO1)([cH]1[c]2([c]3([c]4([c]51C)C)C)C)[cH]1[c]6([c]7([c]8([c]91C)C)C)C
• 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: 8.6735 ± 0.0003 Å
• b: 22.8862 ± 0.0008 Å
• c: 21.9481 ± 0.0008 Å
• α: 90°
• β: 93.156 ± 0.002°
• γ: 90°
• Cell volume: 4350.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0269
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No