Crystallography Open Database

Information card for entry 7230149

Preview

Coordinates	7230149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cl6 N2 O2 S2 Ti2
Calculated formula	C38 H46 Cl6 N2 O2 S2 Ti2
SMILES	[Ti]12(Cl)(Cl)(Cl)[N](c3c([S]2CCC)cccc3)=C(C=C(O1)C(C)(C)C)c1cccc(c1)C1C=C(O[Ti]2(Cl)(Cl)(Cl)[N]=1c1ccccc1[S]2CCC)C(C)(C)C
Title of publication	Synthesis, characterization and olefin polymerization behaviors of phenylene-bridged bis-β-carbonylenamine binuclear titanium complexes
Authors of publication	Luo, Derong; Zeng, Yi; Chen, Xiong; Xia, Ping; Xie, Guangyong; You, Qingliang; Zhang, Li; Li, Tingcheng; Li, Xiangdan; Zhang, Aiqing
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	13
Pages of publication	6954
a	18.572 ± 0.003 Å
b	14.833 ± 0.003 Å
c	18.032 ± 0.003 Å
α	90°
β	108.118 ± 0.003°
γ	90°
Cell volume	4721.1 ± 1.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1093
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
206428 (current)	2018-02-14	cif/ Adding structures of 7230149, 7230150 via cif-deposit CGI script.	7230149.cif