Information card for entry 4083743

Structure parameters

• Formula: C23 H26 Si Zr
• Calculated formula: C23 H26 Si Zr
• SMILES: [Zr]12345678(C#C[Si](C)(C)C)(/C=C/c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Catalytic Formation of Five-Membered Zirconacycloallenoids and Their Reaction with Carbon Dioxide
• Authors of publication: Podiyanachari, Santhosh Kumar; Bender, Georg; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140626102055005
• a: 13.1363 ± 0.0002 Å
• b: 13.0928 ± 0.0002 Å
• c: 12.819 ± 0.0002 Å
• α: 90°
• β: 92.237 ± 0.001°
• γ: 90°
• Cell volume: 2203.07 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No