Crystallography Open Database

Information card for entry 4078084

Preview

Coordinates	4078084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl3 N2 O Ti
Calculated formula	C22 H23 Cl3 N2 O Ti
SMILES	[Ti]12(Oc3cccc4ccc([n]1c34)C=[N]2c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)Cl
Title of publication	Syntheses, Characterization, and Ethylene Polymerization of Titanium Complexes with Double-Duty Tridentate [ONN] Ligands
Authors of publication	Hu, Ping; Qiao, Ya-Lin; Wang, Jian-Qiang; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3241
a	10.188 ± 0.003 Å
b	17.884 ± 0.005 Å
c	13.481 ± 0.004 Å
α	90°
β	110.721 ± 0.004°
γ	90°
Cell volume	2297.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0816
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
178669 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80.	4078084.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078084.cif
57695	2012-05-18	cif/ Adding structures of 4078083, 4078084 via cif-deposit CGI script.	4078084.cif