Information card for entry 4116517

Structure parameters

• Formula: C37 H40 O2 Ti
• Calculated formula: C37 H40 O2 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16789%102345C(=C(c2ccccc2)C(=O)O%10)C(=C\c2ccccc2)/C[c]26[c]1([c]9([c]8([c]72C)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: 17.064 ± 0.003 Å
• b: 8.838 ± 0.002 Å
• c: 21.308 ± 0.004 Å
• α: 90°
• β: 107.7 ± 0.03°
• γ: 90°
• Cell volume: 3061.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0983
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.0885
• Goodness-of-fit parameter for all reflections: 0.817
• Goodness-of-fit parameter for significantly intense reflections: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No