Crystallography Open Database

Information card for entry 1513878

Preview

Coordinates	1513878.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Erbium-5-chlorotrensal
Formula	C27 H24 Cl3 Er N4 O3
Calculated formula	C27 H24 Cl3 Er N4 O3
SMILES	[Er]123456[N](CC[N]5(CC[N]4=Cc4c(O3)ccc(Cl)c4)CC[N]6=Cc3c(O2)ccc(Cl)c3)=Cc2c(O1)ccc(Cl)c2
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	12.5689 ± 0.0004 Å
b	15.0967 ± 0.0005 Å
c	14.9942 ± 0.0005 Å
α	90°
β	109.98 ± 0.001°
γ	90°
Cell volume	2673.89 ± 0.15 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 K
Number of distinct elements	6
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	0.0286
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0459
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1513878.cif
107096	2014-03-17	cif/ Adding structures of 1513876, 1513877, 1513878 via cif-deposit CGI script.	1513878.cif