Information card for entry 4124394

Structure parameters

• Formula: C41 H23 B F15 N Zr
• Calculated formula: C41 H23 B F15 N Zr
• SMILES: [Zr]12345678([cH]9[cH]6[cH]5[cH]4[cH]39)(N(c3ccccc3)c3ccccc3)[cH]3[cH]7[cH]8[cH]1[cH]23.[B-](C)(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: 12.2769 ± 0.001 Å
• b: 17.2992 ± 0.0013 Å
• c: 17.0269 ± 0.0012 Å
• α: 90°
• β: 98.326 ± 0.003°
• γ: 90°
• Cell volume: 3578.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No