Crystallography Open Database

Information card for entry 4078743

Preview

Coordinates	4078743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cl2 Fe N3
Calculated formula	C27 H29 Cl2 Fe N3
SMILES	[Fe]12(Cl)(Cl)[n]3c(C(=[N]2c2c(cccc2C)C)C)ccc2c3C(=[N]1c1c(C)cccc1C)CCC2
Title of publication	2-(1-(Arylimino)ethyl)-8-arylimino-5,6,7-trihydroquinoline Iron(II) Chloride Complexes: Synthesis, Characterization, and Ethylene Polymerization Behavior
Authors of publication	Zhang, Wenjuan; Chai, Wenbin; Sun, Wen-Hua; Hu, Xinquan; Redshaw, Carl; Hao, Xiang
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5039
a	13.258 ± 0.003 Å
b	15.273 ± 0.003 Å
c	14.915 ± 0.003 Å
α	90°
β	106.07 ± 0.03°
γ	90°
Cell volume	2902.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2188
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178676 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87.	4078743.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078743.cif
66383	2012-09-09	cif/ Adding structures of 4078743, 4078744 via cif-deposit CGI script.	4078743.cif