Crystallography Open Database

Information card for entry 1543905

Preview

Coordinates	1543905.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrabutylammonium cobalt bis-dmit
Formula	C38 H72 Co N2 S10
Calculated formula	C38 H72 Co N2 S10
SMILES	[Co]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Transformation of the coordination complex [Co(C3S5)2]2−from a molecular magnet to a potential qubit
Authors of publication	Fataftah, Majed S.; Coste, Scott C.; Vlaisavljevich, Bess; Zadrozny, Joseph M.; Freedman, Danna E.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	6160
a	18.3767 ± 0.0016 Å
b	8.6094 ± 0.0007 Å
c	31.158 ± 0.003 Å
α	90°
β	100.972 ± 0.005°
γ	90°
Cell volume	4839.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.95 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation probe	x-ray
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
185847 (current)	2016-08-17	cif/ Adding structures of 1543905, 1543906, 1543907 via cif-deposit CGI script.	1543905.cif