Information card for entry 4124390

Structure parameters

• Formula: C29 H35 P Zr
• Calculated formula: C29 H35 P Zr
• SMILES: [Zr]12345678(P(c9c(cc(cc9C)C)C)c9c(cc(cc9C)C)C)(C)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 16.2565 ± 0.0002 Å
• b: 17.3093 ± 0.0002 Å
• c: 17.772 ± 0.0002 Å
• α: 90°
• β: 92.038 ± 0.001°
• γ: 90°
• Cell volume: 4997.68 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No