Crystallography Open Database

Information card for entry 4083444

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Structure parameters

Formula	C30 H34 F12 N2 O4 Ti
Calculated formula	C30 H34 F12 N2 O4 Ti
SMILES	[Ti]12(OC(C(F)(F)F)(C(F)(F)F)CC(=[N]2c2ccccc2)C)(OC(C)C)(OC(C)C)OC(C(F)(F)F)(CC(=[N]1c1ccccc1)C)C(F)(F)F
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	19.91 ± 0.004 Å
b	16.379 ± 0.004 Å
c	20.634 ± 0.004 Å
α	90°
β	95.938 ± 0.01°
γ	90°
Cell volume	6693 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083444.cif
178723	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.	4083444.cif
114890	2014-05-29	cif/ Adding structures of 4083444 via cif-deposit CGI script.	4083444.cif