Crystallography Open Database

Information card for entry 4506039

Preview

Coordinates	4506039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.5 H3.75 N3 O1.5 S6
Calculated formula	C10.5 H4.5 N3 O1.5 S6
Title of publication	A Bimodal Oxobenzene-bridged Bisdithiazolyl Radical Conductor
Authors of publication	Yu, Xin; Mailman, Aaron; Lekin, Kristina; Assoud, Abdeljalil; Dube, Paul A.; Oakley, Richard T.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2485
a	25.828 ± 0.003 Å
b	14.5799 ± 0.0014 Å
c	7.3586 ± 0.0007 Å
α	90°
β	95.687 ± 0.002°
γ	90°
Cell volume	2757.4 ± 0.5 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	0.1213
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506039.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506039.cif
57480	2012-05-18	cif/ Adding structures of 4506039 via cif-deposit CGI script.	4506039.cif