Information card for entry 4116519

Structure parameters

• Formula: C31 H48 O2 Si2 Ti
• Calculated formula: C31 H48 O2 Si2 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]167892345(C(=C(C(=O)O9)[Si](C)(C)C)C#C[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: 10.567 ± 0.002 Å
• b: 12.213 ± 0.002 Å
• c: 13.991 ± 0.003 Å
• α: 92.07 ± 0.03°
• β: 100.15 ± 0.03°
• γ: 114.87 ± 0.03°
• Cell volume: 1600.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.1171
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No