Crystallography Open Database

Information card for entry 1549743

Preview

Coordinates	1549743.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η8-cyclooctatetraenyl)-bis(pyridine)-erbium-iodide
Formula	C18 H18 Er I N2
Calculated formula	C18 H18 Er I N2
SMILES	[Er]1234567(I)([n]8ccccc8)([n]8ccccc8)[CH]8=[CH]2[CH]7=[CH]3[CH]1=[CH]4[CH]6=[CH]58
Title of publication	Metal-ligand pair anisotropy in a series of mononuclear Er-COT complexes.
Authors of publication	Hilgar, J. D.; Bernbeck, M. G.; Flores, B. S.; Rinehart, J. D.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	36
Pages of publication	7204 - 7209
a	10.818 ± 0.0008 Å
b	8.8916 ± 0.0006 Å
c	18.3519 ± 0.0013 Å
α	90°
β	96.53 ± 0.002°
γ	90°
Cell volume	1753.8 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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 all reflections	0.0171
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0363
Weighted residual factors for all reflections included in the refinement	0.0376
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
228837 (current)	2019-11-17	cif/ Updating files of 1549741, 1549742, 1549743, 1549744 Original log message: Adding full bibliography for 1549741--1549744.cif.	1549743.cif
209323	2018-08-01	cif/ Adding structures of 1549741, 1549742, 1549743, 1549744 via cif-deposit CGI script.	1549743.cif