Crystallography Open Database

Information card for entry 4116516

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Coordinates	4116516.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

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