Information card for entry 4078892

Structure parameters

• Formula: C36 H60 Zn3
• Calculated formula: C36 H60 Zn3
• SMILES: [Zn]1C(CC)=C(CC)C(CC)=C(CC)[Zn]C(=C(CC)C(=C(CC)[Zn]C(=C(CC)C(=C1CC)CC)CC)CC)CC
• Title of publication: 1,3-Butadienylzinc Trimer Formed via Transmetalation from 1,4-Dilithio-1,3-butadienes: Synthesis, Structural Characterization, and Application in Negishi Cross-Coupling
• Authors of publication: Zhou, Yi; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5546
• a: 11.557 ± 0.004 Å
• b: 11.557 ± 0.004 Å
• c: 48.53 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5613 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No