Information card for entry 4116518

Structure parameters

• Formula: C32 H48 O4 Si2 Zr
• Calculated formula: C32 H48 O4 Si2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]167892345(OC(=O)C([Si](C)(C)C)=C=C=C(C(=O)O9)[Si](C)(C)C)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
• Title of publication: Reactivity of Permethylzirconocene and Permethyltitanocene toward Disubstituted 1,3-Butadiynes: η4- vs η2-Complexation or C-C Coupling with the Permethyltitanocene
• Authors of publication: Paul-Michael Pellny; Frank G. Kirchbauer; Vladimir V. Burlakov; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8313 - 8323
• a: 17.104 ± 0.003 Å
• b: 17.173 ± 0.003 Å
• c: 48.17 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14149 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0886
• Goodness-of-fit parameter for all reflections: 0.976
• Goodness-of-fit parameter for significantly intense reflections: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No