Crystallography Open Database

Information card for entry 4121161

Preview

Coordinates	4121161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H29 B F10 Si Zr
Calculated formula	C41 H29 B F10 Si Zr
SMILES	[Zr]123456789%10([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]8[cH]7[cH]6[cH]51)[C](#[C]9C(=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1[cH]%10cccc1)c1ccccc1)[Si](C)(C)C
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	35.8746 ± 0.0003 Å
b	10.5981 ± 0.0001 Å
c	23.2071 ± 0.0003 Å
α	90°
β	125.385 ± 0.001°
γ	90°
Cell volume	7193.54 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4121161.cif
107338	2014-03-18	cif/ Adding structures of 4121161 via cif-deposit CGI script.	4121161.cif