Crystallography Open Database

Information card for entry 1556365

Preview

Coordinates	1556365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H50 Dy3 N8 O21
Calculated formula	C22 H49 Dy3 N8 O21
SMILES	[Dy]1234567([O]8[Dy]9%10%11%12([O]%13[Dy]%14%15%16%17%18([N](CC[OH]%17)(CC[N]%14(CCO%18)CC[O]39%15)CC%13)(ON(=[O]%16)=O)[O]5%10CC[N]2(CC[OH]4)CC[N]7(CC8)CC[OH]1)(ON(=[O]%11)=O)[O]=N(=O)O%12)[O]=N(=O)O6.OCC
Title of publication	A single-molecule magnet assembly exhibiting a dielectric transition at 470 K
Authors of publication	Wang, Yu-Xia; Shi, Wei; Li, Han; Song, You; Fang, Liang; Lan, Yanhua; Powell, Annie K.; Wernsdorfer, Wolfgang; Ungur, Liviu; Chibotaru, Liviu F.; Shen, Mingrong; Cheng, Peng
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	12
Pages of publication	3366
a	28.1795 ± 0.0007 Å
b	14.8684 ± 0.0004 Å
c	8.9668 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3756.95 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
244379 (current)	2019-11-28	cif/ Adding structures of 1556365 via cif-deposit CGI script.	1556365.cif