Crystallography Open Database

Information card for entry 4333938

Preview

Coordinates	4333938.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FBPBu
Formula	C9 H9 F N3 S4
Calculated formula	C9 H9 F N3 S4
SMILES	S1SN=C2N(C3=C(SS[N]3)C(=C12)F)CCCC
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	15.6371 ± 0.0012 Å
b	4.8733 ± 0.0004 Å
c	17.0938 ± 0.0013 Å
α	90°
β	108.62 ± 0.001°
γ	90°
Cell volume	1234.44 ± 0.17 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	0.0587
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4333938.cif
99747	2014-02-03	cif/ Adding structures of 4333938 via cif-deposit CGI script.	4333938.cif