Crystallography Open Database

Information card for entry 4126034

Preview

Coordinates	4126034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H67 Li N2 O3 S2
Calculated formula	C46 H67 Li N2 O3 S2
Title of publication	A Stable Anionic Dithiolene Radical.
Authors of publication	Wang, Yuzhong; Hickox, Hunter P.; Xie, Yaoming; Wei, Pingrong; Blair, Soshawn A.; Johnson, Michael K.; Schaefer, 3rd, Henry F; Robinson, Gregory H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	20
Pages of publication	6859 - 6862
a	12.249 ± 0.003 Å
b	17.855 ± 0.004 Å
c	22.121 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4838 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1605
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
197431 (current)	2017-06-05	cif/ Updating files of 4126034, 4126035, 4126036 Original log message: Adding full bibliography for 4126034--4126036.cif.	4126034.cif
196654	2017-05-13	cif/ Adding structures of 4126034, 4126035, 4126036 via cif-deposit CGI script.	4126034.cif