Information card for entry 4083749

Structure parameters

• Formula: C20 H24 O2 Zr
• Calculated formula: C20 H24 O2 Zr
• SMILES: [Zr]123456789%10(OC(=O)CC(=[C]%10=C9C(C)(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: 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: 8.5167 ± 0.0002 Å
• b: 9.1715 ± 0.0002 Å
• c: 26.6454 ± 0.0006 Å
• α: 90°
• β: 92.792 ± 0.002°
• γ: 90°
• Cell volume: 2078.83 ± 0.08 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: 0.0681
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No