Information card for entry 4083748

Structure parameters

• Formula: C52 H56 Cl4 O4 Zr2
• Calculated formula: C52 H56 Cl4 O4 Zr2
• SMILES: C1(=C(C(=O)[O]2[Zr]3456789%101([cH]1[cH]3[cH]5[cH]6[cH]71)([cH]1[cH]4[cH]8[cH]9[cH]%101)[O]1C(=O)C(=C(C(C)(C)C)[Zr]3456789%1021([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101)/C=C/c1ccccc1)/C=C/c1ccccc1)C(C)(C)C.ClCCl.C(Cl)Cl
• 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: 9.1545 ± 0.0002 Å
• b: 10.6089 ± 0.0003 Å
• c: 13.1114 ± 0.0004 Å
• α: 76.948 ± 0.001°
• β: 73.635 ± 0.001°
• γ: 83.561 ± 0.001°
• Cell volume: 1188.61 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No