Crystallography Open Database

Information card for entry 1540701

Preview

Coordinates	1540701.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-Y
Formula	C70 H83 Se3 Y3
Calculated formula	C70 H83 Se3 Y3
SMILES	[Y]123456789([Se]([Y]%10%11%12%13%14%15%16%17([Se]([Y]%18%19%20%21%22%23%24%25([Se]1c1c(cc(cc1C)C)C)([cH]1[c]%21([cH]%20[cH]%19[cH]%181)C)[cH]1[cH]%22[cH]%23[cH]%24[c]%251C)c1c(cc(cc1C)C)C)([cH]1[cH]%10[cH]%11[cH]%12[c]%131C)[cH]1[c]%17([cH]%16[cH]%15[cH]%141)C)c1c(cc(cc1C)C)C)([cH]1[c]5([cH]4[cH]3[cH]21)C)[cH]1[cH]6[cH]7[cH]8[c]91C.c1c(cccc1)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	14.9029 ± 0.0001 Å
b	18.4253 ± 0.0001 Å
c	23.423 ± 0.0002 Å
α	90°
β	103.035 ± 0.001°
γ	90°
Cell volume	6266 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
177714 (current)	2016-03-05	cif/ Updating files of 1540697, 1540698, 1540699, 1540700, 1540701 Original log message: Adding full bibliography for 1540697--1540701.cif.	1540701.cif
171539	2015-12-16	cif/ Adding structures of 1540697, 1540698, 1540699, 1540700, 1540701 via cif-deposit CGI script.	1540701.cif