Crystallography Open Database

Information card for entry 4081050

Preview

Coordinates	4081050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Cl2 N Ti
Calculated formula	C22 H29 Cl2 N Ti
SMILES	[c]123[c]4([c]5([c]6([c]1(C)[Ti]3456(N(C1CCCCC1)Cc1c2cccc1)(Cl)Cl)C)C)C
Title of publication	New Titanium(IV) Complexes with 2-Cyclopentadienylbenzylamido Ligands: Synthesis, Characterization, and Catalytic Properties for Ethylene Polymerization and Copolymerization with 1-Hexene
Authors of publication	Tao, Xin; Wu, Qiaolin; Huo, Hang; Gao, Wei; Mu, Ying
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	15
Pages of publication	4185
a	14.9843 ± 0.0011 Å
b	8.5523 ± 0.0007 Å
c	17.6183 ± 0.0013 Å
α	90°
β	108.404 ± 0.001°
γ	90°
Cell volume	2142.3 ± 0.3 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 2 K
Number of distinct elements	5
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	0.0446
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178699 (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 4/08/10.	4081050.cif
87980	2013-08-27	cif/ Adding structures of 4081049, 4081050, 4081051 via cif-deposit CGI script.	4081050.cif