Crystallography Open Database

Information card for entry 1543853

Preview

Coordinates	1543853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H36 Cl3 Fe N3
Calculated formula	C31.5 H36 Cl3 Fe N3
SMILES	[n]12c3c4CCCCC3=[N](c3c(cccc3C)C)[Fe]2([N](c2c(C)cccc2C)=C2c1c(c4)CCCC2)(Cl)Cl.ClCCl
Title of publication	A practical ethylene polymerization for vinyl-polyethylenes: synthesis, characterization and catalytic behavior of α,α′-bisimino-2,3:5,6-bis(pentamethylene)pyridyliron chlorides
Authors of publication	Du, Shizhen; Wang, Xinxin; Zhang, Wenjuan; Flisak, Zygmunt; Sun, Yang; Sun, Wen-Hua
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	25
Pages of publication	4188
a	14.024 ± 0.003 Å
b	14.801 ± 0.003 Å
c	16.889 ± 0.003 Å
α	105.53 ± 0.03°
β	108.36 ± 0.03°
γ	91.5 ± 0.03°
Cell volume	3182.2 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0705
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543853.cif
185080	2016-08-07	cif/ Adding structures of 1543853 via cif-deposit CGI script.	1543853.cif