Crystallography Open Database

Information card for entry 4121156

Preview

Coordinates	4121156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 B F10 Si2 Zr
Calculated formula	C32 H29 B F10 Si2 Zr
SMILES	[Zr]123456789%10%11([C](#[C]1[B]([CH]2=C3[Si](C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]9[cH]%10[cH]%111
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	11.1086 ± 0.0003 Å
b	16.2478 ± 0.0004 Å
c	21.5154 ± 0.0006 Å
α	98.084 ± 0.001°
β	104.561 ± 0.001°
γ	94.6 ± 0.002°
Cell volume	3694.09 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1609
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121156.cif
107333	2014-03-18	cif/ Adding structures of 4121156 via cif-deposit CGI script.	4121156.cif