Information card for entry 4067009

Structure parameters

• Formula: C50 H34 Cl2 Zr
• Calculated formula: C50 H34 Cl2 Zr
• SMILES: [Zr]12345678(Cl)(Cl)([c]9([cH]1[c]2([c]3([cH]49)c1ccccc1)c1ccccc1)C#Cc1ccccc1)[c]1([cH]5[c]6([c]7([cH]81)c1ccccc1)c1ccccc1)C#Cc1ccccc1
• Title of publication: Alkyne-Functionalized Zirconocene Complexes: Synthesis, Structures, and Reactivities
• Authors of publication: Li, Minxiong; Song, Haibin; Xu, Shansheng; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6092
• a: 13.792 ± 0.003 Å
• b: 11.672 ± 0.002 Å
• c: 23.739 ± 0.005 Å
• α: 90°
• β: 100.75 ± 0.03°
• γ: 90°
• Cell volume: 3754.4 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No