Crystallography Open Database

Information card for entry 4121160

Preview

Coordinates	4121160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H42 B F10 P Si Zr
Calculated formula	C47 H42 B F10 P Si Zr
SMILES	[Zr]123456789%10%11([C]([Si](C)(C)C)#[C]1[C]2(P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[CH]3B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([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	12.3208 ± 0.0002 Å
b	18.086 ± 0.0003 Å
c	19.0287 ± 0.0005 Å
α	90°
β	97.545 ± 0.001°
γ	90°
Cell volume	4203.53 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
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	0.1005
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4121160.cif
107337	2014-03-18	cif/ Adding structures of 4121160 via cif-deposit CGI script.	4121160.cif