Crystallography Open Database

Information card for entry 7120069

7120068 << 7120069 >> 7120070

Preview

Coordinates	7120069.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis((u2-chloro)-(eta8-cyclooctatetraenyl)-bis(tetrahydrofuran)-erbium)
Formula	C24 H32 Cl2 Er2 O2
Calculated formula	C24 H32 Cl2 Er2 O2
SMILES	[CH]12=[CH]3[CH]4=[CH]5[CH]6=[CH]7[CH]8=[CH]1[Er]12345678([O]2CCCC2)[Cl][Er]2345678([CH]9=[CH]2[CH]3=[CH]4[CH]5=[CH]6[CH]7=[CH]89)([O]2CCCC2)[Cl]1
Title of publication	Ferromagnetic coupling in a chloride-bridged erbium single-molecule magnet
Authors of publication	Hilgar, Jeremy; Flores, Brandon S.; Rinehart, Jeffrey D.
Journal of publication	Chem. Commun.
Year of publication	2017
a	9.3424 ± 0.0006 Å
b	11.0134 ± 0.0007 Å
c	12.4684 ± 0.0007 Å
α	90°
β	111.126 ± 0.003°
γ	90°
Cell volume	1196.67 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
196202 (current)	2017-05-05	cif/ Adding structures of 7120069 via cif-deposit CGI script.	7120069.cif