Information card for entry 4116513

Structure parameters

• Formula: C36 H40 Zr
• Calculated formula: C36 H40 Zr
• SMILES: [C]12=[C]3=C(c4ccccc4)[Zr]456789%10%1123(C=1c1ccccc1)([c]1([c]4([c]5([c]6([c]71C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)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: 27.086 ± 0.005 Å
• b: 15.533 ± 0.003 Å
• c: 14.207 ± 0.003 Å
• α: 90°
• β: 104.31 ± 0.03°
• γ: 90°
• Cell volume: 5792 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0744
• Goodness-of-fit parameter for all reflections: 0.919
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No