Crystallography Open Database

Information card for entry 4108442

Preview

Coordinates	4108442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Cl2 F10 N2 O2 Ti
Calculated formula	C22 H14 Cl2 F10 N2 O2 Ti
SMILES	[Ti]12(Cl)(Cl)(OC(=CC(=[N]1c1c(F)cccc1F)C)C(F)(F)F)[N](c1c(F)cccc1F)=C(C=C(O2)C(F)(F)F)C
Title of publication	Extremely Narrow-Dispersed High Molecular Weight Polyethylene from Living Polymerization at Elevated Temperatures with o-F Substituted Ti Enolatoimines
Authors of publication	Sze-Man Yu; Stefan Mecking
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13204 - 13205
a	10.626 Å
b	15.631 Å
c	15.214 Å
α	90°
β	98.05°
γ	90°
Cell volume	2502.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0623
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
178830 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84.	4108442.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108442.cif
56796	2012-05-15	cif/ Adding structures of 4108442 via cif-deposit CGI script.	4108442.cif