Crystallography Open Database

Information card for entry 4116515

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Coordinates	4116515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Si2 Ti
Calculated formula	C30 H48 Si2 Ti
SMILES	C1(=C(C#C[Si](C)(C)C)[Ti]234567891([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C)[Si](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	11.237 ± 0.002 Å
b	11.534 ± 0.002 Å
c	13.691 ± 0.003 Å
α	76.36 ± 0.03°
β	67.09 ± 0.03°
γ	74.46 ± 0.03°
Cell volume	1557.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for all reflections	0.1355
Weighted residual factors for significantly intense reflections	0.128
Goodness-of-fit parameter for all reflections	0.999
Goodness-of-fit parameter for significantly intense reflections	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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