Information card for entry 4124393

Structure parameters

• Formula: C23 H31 N Zr
• Calculated formula: C23 H31 N Zr
• SMILES: [Zr]12345678(N(c9cc(cc(c9)C)C)C(C)(C)C)([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]8[cH]7[cH]6[cH]51)C
• 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: 8.7521 ± 0.0002 Å
• b: 26.3644 ± 0.0006 Å
• c: 9.3681 ± 0.0002 Å
• α: 90°
• β: 108.177 ± 0.0014°
• γ: 90°
• Cell volume: 2053.76 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No