Crystallography Open Database

Information card for entry 4125719

Preview

Coordinates	4125719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.75 H1.25 N3.25 O3 S4
Calculated formula	C6.75 H1.25 N3.25 O3 S4
SMILES	S1SC2=C([N]1)C(=O)C1=NSSC1=C2N(=O)=O.CCC#N
Title of publication	Fine Tuning the Performance of Multiorbital Radical Conductors by Substituent Effects.
Authors of publication	Mailman, Aaron; Wong, Joanne W. L.; Winter, Stephen M.; Claridge, Robert C. M.; Robertson, Craig M.; Assoud, Abdeljalil; Yong, Wenjun; Steven, Eden; Dube, Paul A.; Tse, John S.; Desgreniers, Serge; Secco, Richard A.; Oakley, Richard T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	4
Pages of publication	1625 - 1635
a	25.0506 ± 0.0002 Å
b	23.9588 ± 0.0002 Å
c	14.9339 ± 0.0002 Å
α	90°
β	117.778 ± 0.0005°
γ	90°
Cell volume	7930.13 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0767
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.391
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
253039 (current)	2020-06-09	Fixing Z values and formulae	4125719.cif
193098	2017-03-04	cif/ Adding structures of 4125719 via cif-deposit CGI script.	4125719.cif