Crystallography Open Database

Information card for entry 4121150

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Coordinates	4121150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 B F10 O Si Zr
Calculated formula	C28 H19 B F10 O Si Zr
Title of publication	Remarkable Behavior of a Bifunctional Alkynylborane Zirconocene Complex toward Donor Ligands and Acetylenes
Authors of publication	Santhosh Kumar Podiyanachari; Gerald Kehr; Christian Mück-Lichtenfeld; Constantin G. Daniliuc; Gerhard Erker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17444 - 17456
a	11.1528 ± 0.0001 Å
b	14.9749 ± 0.0003 Å
c	17.9193 ± 0.0003 Å
α	98.461 ± 0.001°
β	97.158 ± 0.001°
γ	103.779 ± 0.001°
Cell volume	2835 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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