Crystallography Open Database

Information card for entry 4333937

Preview

Coordinates	4333937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 F N3 S4
Calculated formula	C8 H7 F N3 S4
SMILES	C12=C(C(F)=C3SSN=C3N2CCC)SS[N]1
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	15.956 ± 0.0007 Å
b	15.956 ± 0.0007 Å
c	4.2769 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1088.87 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4333937.cif
99746	2014-02-03	cif/ Adding structures of 4333937 via cif-deposit CGI script.	4333937.cif