Crystallography Open Database

Information card for entry 1558039

Preview

Coordinates	1558039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H38 F8 N2 O4
Calculated formula	C58 H38 F8 N2 O4
SMILES	Fc1c2c3c4Oc5c(c6cc(c(O)c(C=Nc7c(F)c(F)c(c8c9Oc%10c(c%11cc(c(O)c(C=Nc(c1F)c(F)c2F)c%11)C)cccc%10C(C)(C)c9ccc8)c(F)c7F)c6)C)cccc5C(c4ccc3)(C)C
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	13.8753 ± 0.0008 Å
b	15.2122 ± 0.0008 Å
c	15.5548 ± 0.0008 Å
α	100.549 ± 0.005°
β	116.109 ± 0.006°
γ	96.443 ± 0.005°
Cell volume	2828.4 ± 0.3 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1558039.cif
252625	2020-06-04	cif/ Updating files of 1558039, 1558040, 1558041 Original log message: Adding full bibliography for 1558039--1558041.cif.	1558039.cif
251938	2020-05-10	cif/ Adding structures of 1558039 via cif-deposit CGI script.	1558039.cif