Crystallography Open Database

Information card for entry 4116519

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Coordinates	4116519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 O2 Si2 Ti
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 F_obs	No

Version history

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