Information card for entry 4068127

Structure parameters

• Formula: C36 H54 Cl2 O2 Si2
• Calculated formula: C36 H54 Cl2 O2 Si2
• SMILES: Clc1ccc([C@@H](O)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](O)c2ccc(Cl)cc2)cc1.Clc1ccc([C@H](O)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](O)c2ccc(Cl)cc2)cc1
• 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: 16.7203 ± 0.0014 Å
• b: 19.0221 ± 0.0016 Å
• c: 24.15 ± 0.002 Å
• α: 90°
• β: 91.686 ± 0.002°
• γ: 90°
• Cell volume: 7677.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No