Crystallography Open Database

Information card for entry 4333936

Preview

Coordinates	4333936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 F N3 S4
Calculated formula	C11 H13 F N3 S4
SMILES	S1SN=C2N(CCCCCC)C3[N]SSC=3C(F)=C12
Title of publication	Bisdithiazolyl Radical Spin Ladders
Authors of publication	Kristina Lekin; Joanne W. L. Wong; Stephen M. Winter; Aaron Mailman; Paul A. Dube; Richard T. Oakley
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2188 - 2198
a	18.0351 ± 0.0017 Å
b	4.662 ± 0.0004 Å
c	17.1669 ± 0.0016 Å
α	90°
β	98.334 ± 0.002°
γ	90°
Cell volume	1428.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333936.cif
99745	2014-02-03	cif/ Adding structures of 4333936 via cif-deposit CGI script.	4333936.cif