Information card for entry 4116516

Structure parameters

• Formula: C36 H40 Ti
• Calculated formula: C36 H40 Ti
• SMILES: [C]12(=[C]3([C]45[C]6(=[C]1(C)[Ti]1789%102356([c]2([c]1([c]7([c]8([c]92C)C)C)C/C(=C/c1ccccc1)/C%10=C\c1ccccc1)C)[CH2]=4)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: 26.632 ± 0.005 Å
• b: 8.931 ± 0.002 Å
• c: 25.953 ± 0.005 Å
• α: 90°
• β: 109.16 ± 0.03°
• γ: 90°
• Cell volume: 5831 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.1023
• Goodness-of-fit parameter for all reflections: 0.861
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No