Crystallography Open Database

Information card for entry 1564109

Preview

Coordinates	1564109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H55 Cl2 Fe N3
Calculated formula	C57 H55 Cl2 Fe N3
Title of publication	Remote dibenzocycloheptyl substitution on a bis(arylimino)pyridyl-iron ethylene polymerization catalyst; enhanced thermal stability and unexpected effects on polymer properties
Authors of publication	Guo, Liwei; Zhang, Wenjuan; Cao, Furong; Jiang, Youshu; Zhang, Randi; Ma, Yanping; Solan, Gregory A.; Sun, Yang; Sun, Wen-Hua
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	29
Pages of publication	4214 - 4225
a	21.6551 ± 0.0004 Å
b	17.1174 ± 0.0003 Å
c	16.8958 ± 0.0003 Å
α	90°
β	102.716 ± 0.002°
γ	90°
Cell volume	6109.3 ± 0.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.13
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.204
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
268960 (current)	2021-09-06	cif/ Updating files of 1564108, 1564109 Original log message: Adding full bibliography for 1564108--1564109.cif.	1564109.cif
267484	2021-07-13	cif/ Adding structures of 1564108, 1564109 via cif-deposit CGI script.	1564109.cif