Information card for entry 4068131

Structure parameters

• Formula: C22 H28 Zr
• Calculated formula: C22 H28 Zr
• SMILES: [Zr]123456789%10%11([cH]%12[cH]1[cH]2[cH]8[cH]9%12)([cH]1[cH]3[cH]4[cH]%10[cH]1%11)C(=[C]5=[C]6=C7C(C)(C)C)C(C)(C)C
• 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: 9.1056 ± 0.0009 Å
• b: 14.1077 ± 0.0013 Å
• c: 15.0556 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1934 ± 0.3 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No