Crystallography Open Database

Information card for entry 1549741

Preview

Coordinates	1549741.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η8-cyclooctatetraenyl)-bis(acetonitrile)-erbium-iodide
Formula	C12 H14 Er I N2
Calculated formula	C12 H14 Er I N2
SMILES	[Er]1234567(I)([N]#CC)([N]#CC)[CH]8=[CH]6[CH]1=[CH]3[CH]5=[CH]2[CH]4=[CH]78
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	10.7394 ± 0.0011 Å
b	10.7693 ± 0.001 Å
c	12.2067 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1411.8 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0378
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	1549741.cif
209323	2018-08-01	cif/ Adding structures of 1549741, 1549742, 1549743, 1549744 via cif-deposit CGI script.	1549741.cif