Information card for entry 4068126

Structure parameters

• Formula: C32 H48 Cl2 O3 Si2
• Calculated formula: C32 H48 Cl2 O3 Si2
• SMILES: [Si](C([C@H](O)c1ccc(Cl)cc1)=C=C=C([Si](C)(C)C(C)(C)C)[C@@H](O)c1ccc(Cl)cc1)(C)(C)C(C)(C)C.OCC.[Si](C([C@@H](O)c1ccc(Cl)cc1)=C=C=C([Si](C)(C)C(C)(C)C)[C@H](O)c1ccc(Cl)cc1)(C)(C)C(C)(C)C.OCC
• 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: 12.7728 ± 0.0012 Å
• b: 12.8949 ± 0.0012 Å
• c: 13.2 ± 0.0012 Å
• α: 65.406 ± 0.002°
• β: 67.296 ± 0.002°
• γ: 82.18 ± 0.002°
• Cell volume: 1822.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1374
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No