Information card for entry 4124395

Structure parameters

• Formula: C46 H28 B F20 N Zr
• Calculated formula: C46 H28 B F20 N Zr
• SMILES: [Zr]123456789%10(N(C(C)(C)C)[C]%119=[CH]%10C(=CC(=C%11)C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[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)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Phosphido- and Amidozirconocene Cation-Based Frustrated Lewis Pair Chemistry.
• Authors of publication: Normand, Adrien T.; Daniliuc, Constantin G.; Wibbeling, Birgit; Kehr, Gerald; Le Gendre, Pierre; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150811081316009
• a: 12.3973 ± 0.0005 Å
• b: 21.8075 ± 0.0007 Å
• c: 17.4117 ± 0.0006 Å
• α: 90°
• β: 109.691 ± 0.001°
• γ: 90°
• Cell volume: 4432.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No