Crystallography Open Database

Information card for entry 7110246

Preview

Coordinates	7110246.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	oxobenzene bisdithiazolyl
Formula	C6 H N2 O S4
Calculated formula	C6 H N2 O S4
SMILES	C1(=O)C2=C(C=C3SSN=C13)SS[N]2
Title of publication	Supramolecular architecture, crystal structure and transport properties of the prototypal oxobenzene-bridged bisdithiazolyl radical conductor
Authors of publication	Joanne W. L. Wong; Aaron Mailman; Stephen M. Winter; Craig M. Robertson; Rebecca J. Holmberg; Muralee Murugesu; Paul A. Dubed; Richard T. Oakley
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	785
a	27.876 ± 0.003 Å
b	31.252 ± 0.004 Å
c	4.0004 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3485.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180216 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/02.	7110246.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110246.cif
93828	2014-01-15	cif/ Adding structures of 7110246 via cif-deposit CGI script.	7110246.cif