Information card for entry 4083744

Structure parameters

• Formula: C23 H26 Si Zr
• Calculated formula: C23 H26 Si Zr
• SMILES: [Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[CH]2=[CH]3c1ccccc1)([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]1[cH]8[cH]9[cH]%10[cH]%111
• 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: 15.0935 ± 0.0002 Å
• b: 7.9574 ± 0.0001 Å
• c: 18.5352 ± 0.0003 Å
• α: 90°
• β: 112.727 ± 0.001°
• γ: 90°
• Cell volume: 2053.32 ± 0.05 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: 0.0525
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No