Information card for entry 4068130

Structure parameters

• Formula: C46 H62 Cl2 O2 Si2 Zr
• Calculated formula: C46 H62 Cl2 O2 Si2 Zr
• SMILES: [Zr]123456789(O[C@@H](c%10ccc(Cl)cc%10)C([Si](C(C)C)(C(C)C)C(C)C)=C=C=C([Si](C(C)C)(C(C)C)C(C)C)[C@H](O1)c1ccc(Cl)cc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Highly Efficient Synthesis ofcis-[3]Cumulenic Diols via Zirconocene-Mediated Coupling of 1,3-Butadiynes with Aldehydes
• Authors of publication: Fu, Xiaoping; Yu, Shasha; Fan, Guoqin; Liu, Yuanhong; Li, Yuxue
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 531
• a: 12.6446 ± 0.0009 Å
• b: 21.666 ± 0.0015 Å
• c: 16.8088 ± 0.0012 Å
• α: 90°
• β: 102.087 ± 0.001°
• γ: 90°
• Cell volume: 4502.8 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No