Crystallography Open Database

Information card for entry 4083438

Preview

Coordinates	4083438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H31 Cl F12 N2 O3 Ti
Calculated formula	C37 H31 Cl F12 N2 O3 Ti
SMILES	[Ti]12(Cl)(OC(C(F)(F)F)(CC(=[N]2c2ccccc2)c2ccccc2)C(F)(F)F)(OC(C(F)(F)F)(CC(=[N]1c1ccccc1)c1ccccc1)C(F)(F)F)OC(C)C
Title of publication	Group 4 Metal Complexes of Fluorous (Di)Alkoxide-(Di)Imino Ligands: Synthesis, Structure, Olefin Polymerization Catalysis, and Decomposition Pathways
Authors of publication	Marquet, Nicolas; Kirillov, Evgueni; Roisnel, Thierry; Razavi, Abbas; Carpentier, Jean-François
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	2
Pages of publication	606
a	9.1162 ± 0.0009 Å
b	12.2176 ± 0.0012 Å
c	33.617 ± 0.003 Å
α	90°
β	92.78 ± 0.003°
γ	90°
Cell volume	3739.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.079
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation probe	x-ray
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
178723 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/34.	4083438.cif
114884	2014-05-29	cif/ Adding structures of 4083438 via cif-deposit CGI script.	4083438.cif