Crystallography Open Database

Information card for entry 1551112

Preview

Coordinates	1551112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl3 F6 N O S Ti
Calculated formula	C20 H16 Cl3 F6 N O S Ti
SMILES	C1(=CC(=[N]2CC[S](C)[Ti]2(O1)(Cl)(Cl)Cl)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
Title of publication	An efficient and mild route to highly fluorinated polyolefins via copolymerization of ethylene and 5-perfluoroalkylnorbornenes
Authors of publication	Ji, Li; Liu, Jia-Shuai; Wang, Xiao-Yan; Li, Jun-Fang; Chen, Zhou; Liao, Saihu; Sun, Xiu-Li; Tang, Yong
Journal of publication	Polymer Chemistry
Year of publication	2019
Journal volume	10
Journal issue	26
Pages of publication	3604
a	7.0364 ± 0.0016 Å
b	21.638 ± 0.005 Å
c	15.514 ± 0.003 Å
α	90°
β	96.356 ± 0.004°
γ	90°
Cell volume	2347.5 ± 0.9 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	8
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	0.0859
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225337 (current)	2019-11-08	cif/ Updating files of 1551112, 1551113 Original log message: Adding full bibliography for 1551112--1551113.cif.	1551112.cif
215465	2019-05-24	cif/ Adding structures of 1551112, 1551113 via cif-deposit CGI script.	1551112.cif