Information card for entry 4116515

Structure parameters

• Formula: C30 H48 Si2 Ti
• Calculated formula: C30 H48 Si2 Ti
• SMILES: C1(=C(C#C[Si](C)(C)C)[Ti]234567891([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[Si](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: 11.237 ± 0.002 Å
• b: 11.534 ± 0.002 Å
• c: 13.691 ± 0.003 Å
• α: 76.36 ± 0.03°
• β: 67.09 ± 0.03°
• γ: 74.46 ± 0.03°
• Cell volume: 1557.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.128
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No