Crystallography Open Database

Information card for entry 1558041

Preview

Coordinates	1558041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H36 Cl2 F8 N2 O4 Ti
Calculated formula	C58 H36 Cl2 F8 N2 O4 Ti
SMILES	[Ti]123(Cl)(Cl)Oc4c(C)cc5cc4C=[N]3c3c(F)c(F)c(c4cccc6C(c7cccc(c8cc(c(O1)c(C=[N]2c1c(F)c(F)c(c2cccc9C(c%10cccc5c%10Oc29)(C)C)c(F)c1F)c8)C)c7Oc46)(C)C)c(F)c3F
Title of publication	Stereoselectivity Inversion: Isospecific Propylene Polymerization Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
Authors of publication	Zhao, Xiangxiang; Chen, Zhongtao; Li, Hao; Ma, Yuguo
Journal of publication	Macromolecules
Year of publication	2020
Journal volume	53
Journal issue	10
Pages of publication	3806 - 3813
a	20.1165 ± 0.0002 Å
b	14.3784 ± 0.0002 Å
c	22.1071 ± 0.0003 Å
α	90°
β	90.242 ± 0.001°
γ	90°
Cell volume	6394.27 ± 0.14 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	7
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	0.0468
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
257164 (current)	2020-10-04	cif/ Updating files of 1558039, 1558040, 1558041 Original log message: Adding full bibliography for 1558039--1558041.cif.	1558041.cif
252625	2020-06-04	cif/ Updating files of 1558039, 1558040, 1558041 Original log message: Adding full bibliography for 1558039--1558041.cif.	1558041.cif
251940	2020-05-10	cif/ Adding structures of 1558041 via cif-deposit CGI script.	1558041.cif