Crystallography Open Database

Information card for entry 4112926

Preview

Coordinates	4112926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H27 B Cl2 F10 N2 Si Zr
Calculated formula	C35 H27 B Cl2 F10 N2 Si Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10([cH]1[cH]2[cH]3[cH]4%10)[Si](C)(C)[c]15[cH]6[cH]7[c]8([cH]91)CCC[B]([n]1cn(c2ccccc12)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Exploring CH-Activation Pathways in Bifunctional Zirconocene/Borane Systems
Authors of publication	Michael Hill; Gerhard Erker; Gerald Kehr; Roland Fröhlich; Olga Kataeva
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	11046 - 11057
a	20.17 ± 0.001 Å
b	14.898 ± 0.001 Å
c	23.905 ± 0.001 Å
α	90°
β	92.44 ± 0.01°
γ	90°
Cell volume	7176.8 ± 0.7 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	8
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	0.0911
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112926.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112926.cif
65344	2012-09-05	cif/ Adding structures of 4112926 via cif-deposit CGI script.	4112926.cif