Crystallography Open Database

Information card for entry 1540697

Preview

Coordinates	1540697.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-Dy
Formula	C27 H34 As Dy
Calculated formula	C27 H34 As Dy
SMILES	[Dy]123456789%10%11%12([cH]%13[cH]1[cH]2[cH]3[c]4%13C)([cH]1[cH]5[cH]6[cH]7[c]81C)[cH]1[c]%12([cH]%11[cH]%10[cH]91)C.[AsH2]c1c(cc(cc1C)C)C
Title of publication	Magneto-structural correlations in arsenic- and selenium-ligated dysprosium single-molecule magnets
Authors of publication	Pugh, Thomas; Vieru, Veacheslav; Chibotaru, Liviu F.; Layfield, Richard A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	3
Pages of publication	2128
a	8.1717 ± 0.0003 Å
b	24.8088 ± 0.001 Å
c	11.6477 ± 0.0005 Å
α	90°
β	94.354 ± 0.004°
γ	90°
Cell volume	2354.52 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0302
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177714 (current)	2016-03-05	cif/ Updating files of 1540697, 1540698, 1540699, 1540700, 1540701 Original log message: Adding full bibliography for 1540697--1540701.cif.	1540697.cif
171539	2015-12-16	cif/ Adding structures of 1540697, 1540698, 1540699, 1540700, 1540701 via cif-deposit CGI script.	1540697.cif