Crystallography Open Database

Information card for entry 4121155

Preview

Coordinates	4121155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H31 B F10 Si Zr
Calculated formula	C37.5 H31 B F10 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	10.5805 ± 0.0001 Å
b	31.8728 ± 0.0004 Å
c	21.7498 ± 0.0003 Å
α	90°
β	102.941 ± 0.001°
γ	90°
Cell volume	7148.4 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0664
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121155.cif
107332	2014-03-18	cif/ Adding structures of 4121155 via cif-deposit CGI script.	4121155.cif