Crystallography Open Database

Information card for entry 4121154

Preview

Coordinates	4121154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 B F10 Si Zr
Calculated formula	C33 H29 B F10 Si Zr
SMILES	[Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[B]([CH]2=C3C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]7[cH]6[cH]5[cH]41)[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	10.2083 ± 0.0001 Å
b	10.8557 ± 0.0002 Å
c	16.127 ± 0.0003 Å
α	94.417 ± 0.001°
β	93.355 ± 0.001°
γ	116.351 ± 0.001°
Cell volume	1588.09 ± 0.05 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	0.0482
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4121154.cif
107331	2014-03-18	cif/ Adding structures of 4121154 via cif-deposit CGI script.	4121154.cif