Crystallography Open Database

Information card for entry 4130354

Preview

Coordinates	4130354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Br N4 O2 Y
Calculated formula	C28 H28 Br N4 O2 Y
SMILES	c1c2C[N]34CC[N]56[Y]4(Oc4c(C3)cccc4)([n]2ccc1)([n]1ccccc1C5)(Oc1c(C6)cccc1)Br
Title of publication	A Stable Pentagonal Bipyramidal Dy(III) Single-Ion Magnet with a Record Magnetization Reversal Barrier over 1000 K.
Authors of publication	Liu, Jiang; Chen, Yan-Cong; Liu, Jun-Liang; Vieru, Veacheslav; Ungur, Liviu; Jia, Jian-Hua; Chibotaru, Liviu F.; Lan, Yanhua; Wernsdorfer, Wolfgang; Gao, Song; Chen, Xiao-Ming; Tong, Ming-Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	16
Pages of publication	5441 - 5450
a	8.6882 ± 0.0004 Å
b	17.3517 ± 0.0009 Å
c	17.0584 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2571.6 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240817 (current)	2019-11-25	cif/ Adding structures of 4130354 via cif-deposit CGI script.	4130354.cif