Crystallography Open Database

Information card for entry 1550762

Preview

Coordinates	1550762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H63 Cl2 Fe N3 O
Calculated formula	C45 H61 Cl2 Fe N3 O
SMILES	[Fe]12(Cl)(Cl)[n]3c4c(cc5c3C(=[N]2c2c(cccc2C(C)C)C(C)C)CCCCC5)CCCCCC4=[N]1c1c(cccc1C(C)C)C(C)C.O1CCCC1
Title of publication	Enhancing thermostability of iron ethylene polymerization catalysts through N,N,N-chelation of doubly fused α,α′-bis(arylimino)-2,3:5,6-bis(hexamethylene)pyridines
Authors of publication	Wang, Zheng; Zhang, Randi; Zhang, Wenjuan; Solan, Gregory; Liu, Qingbin; tongling, liang; Sun, Wen Hua
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	13.3638 ± 0.0003 Å
b	34.6037 ± 0.0006 Å
c	18.3685 ± 0.0004 Å
α	90°
β	102.6 ± 0.002°
γ	90°
Cell volume	8289.7 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
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	0.1373
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2461
Weighted residual factors for all reflections included in the refinement	0.2641
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
216710 (current)	2019-07-03	Fixing Z values and formulae	1550762.cif
214225	2019-03-21	cif/ Adding structures of 1550762, 1550763 via cif-deposit CGI script.	1550762.cif