Crystallography Open Database

Information card for entry 1513877

Preview

Coordinates	1513877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Er I3 N4 O3
Calculated formula	C30 H30 Er I3 N4 O3
SMILES	[Er]123456Oc7c(cc(cc7I)C)C=[N]4CC[N]3(CC[N]5=Cc3cc(cc(I)c3O1)C)CC[N]6=Cc1cc(cc(I)c1O2)C
Title of publication	Modifying the properties of 4f single-ion magnets by peripheral ligand functionalisation
Authors of publication	Pedersen, Kasper S.; Ungur, Liviu; Sigrist, Marc; Sundt, Alexander; Schau-Magnussen, Magnus; Vieru, Veacheslav; Mutka, Hannu; Rols, Stephane; Weihe, Høgni; Waldmann, Oliver; Chibotaru, Liviu F.; Bendix, Jesper; Dreiser, Jan
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1650
a	13.0245 Å
b	13.0245 Å
c	11.15 ± 0.08 Å
α	90°
β	90°
γ	120°
Cell volume	1638 ± 12 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.1027
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513877.cif
107096	2014-03-17	cif/ Adding structures of 1513876, 1513877, 1513878 via cif-deposit CGI script.	1513877.cif