Crystallography Open Database

Information card for entry 4083441

Preview

Coordinates	4083441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 Cl3 F12 N2 O2 Ti
Calculated formula	C34 H25 Cl3 F12 N2 O2 Ti
SMILES	[Ti]1(Cl)(Cl)(Cl)([N](c2ccccc2)=C(c2ccccc2)CC(O1)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)CC(=[NH+]\c1ccccc1)/c1ccccc1
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	11.4485 ± 0.0001 Å
b	14.9684 ± 0.0001 Å
c	24.8484 ± 0.0002 Å
α	90°
β	98.77 ± 0.001°
γ	90°
Cell volume	4208.38 ± 0.06 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4083441.cif
114887	2014-05-29	cif/ Adding structures of 4083441 via cif-deposit CGI script.	4083441.cif