Crystallography Open Database

Information card for entry 1550047

Preview

Coordinates	1550047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H70 B Dy F20
Calculated formula	C64 H70 B Dy F20
SMILES	[Dy]12345678([c]9([c]4(C(C)C)[c]3(C(C)C)[c]2([c]19C(C)C)C(C)C)C(C)C)[c]1([c]5(C(C)C)[c]6(C(C)C)[c]7([c]18C(C)C)C(C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	High-temperature magnetic blocking and magneto-structural correlations in a series of dysprosium(iii) metallocenium single-molecule magnets.
Authors of publication	Randall McClain, K.; Gould, Colin A.; Chakarawet, Khetpakorn; Teat, Simon J.; Groshens, Thomas J.; Long, Jeffrey R.; Harvey, Benjamin G.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	45
Pages of publication	8492 - 8503
a	15.2173 ± 0.0004 Å
b	22.8792 ± 0.0006 Å
c	16.8807 ± 0.0005 Å
α	90°
β	90.605 ± 0.001°
γ	90°
Cell volume	5876.9 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0732
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228845 (current)	2019-11-17	cif/ Updating files of 1550047, 1550048, 1550049, 1550050 Original log message: Adding full bibliography for 1550047--1550050.cif.	1550047.cif
211529	2018-10-19	cif/ Adding structures of 1550047, 1550048, 1550049, 1550050 via cif-deposit CGI script.	1550047.cif