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Information card for entry 4116519
Preview
Coordinates | 4116519.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H48 O2 Si2 Ti |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4116519.html
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Users of the data should acknowledge the original authors of the
structural data.