Crystallography Open Database

Information card for entry 4120764

4120763 << 4120764 >> 4120765

Preview

Structure parameters

Formula	C52 H64 Cl4 Dy2 N6 O12
Calculated formula	C52 H64 Cl4 Dy2 N6 O12
SMILES	[NH]12CC[N]3=Cc4cccc(OC)c4O[Dy]45613(OC(=CC(=[O]6)C)C)[N](=Cc1c(c(ccc1)OC)[O]4[Dy]13467([N](=Cc8c(c(ccc8)OC)[O]56)CC[NH]1CC[N]3=Cc1c(O4)c(OC)ccc1)[O]=C(C=C(O7)C)C)CC2.C(Cl)Cl.C(Cl)Cl
Title of publication	Significant Enhancement of Energy Barriers in Dinuclear Dysprosium Single-Molecule Magnets Through Electron-Withdrawing Effects
Authors of publication	Fatemah Habib; Gabriel Brunet; Veacheslav Vieru; Ilia Korobkov; Liviu F. Chibotaru; Muralee Murugesu
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13242 - 13245
a	11.2249 ± 0.0002 Å
b	14.2662 ± 0.0003 Å
c	17.3635 ± 0.0003 Å
α	90°
β	90.858 ± 0.001°
γ	90°
Cell volume	2780.22 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0229
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0551
Weighted residual factors for all reflections included in the refinement	0.0582
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4120764.html