Crystallography Open Database

Information card for entry 4116517

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Coordinates	4116517.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

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