Crystallography Open Database

Information card for entry 4335462

Preview

Coordinates	4335462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 N2 S3
Calculated formula	C13 H6 N2 S3
SMILES	S1c2c3cccnc3c3ncccc3c2SC1=S
Title of publication	Complexes with Redox-Active Ligands: Synthesis, Structure, and Electrochemical and Photophysical Behavior of the Ru(II) Complex with TTF-Annulated Phenanthroline
Authors of publication	Lawrence K. Keniley Jr.; Nathalie Dupont; Lipika Ray; Jie Ding; Kirill Kovnir; Jordan M. Hoyt; Andreas Hauser; Michael Shatruk
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8040 - 8052
a	3.8512 ± 0.0013 Å
b	10.297 ± 0.003 Å
c	28.547 ± 0.009 Å
α	90°
β	91.511 ± 0.004°
γ	90°
Cell volume	1131.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0817
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179457 (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 4/33/54.	4335462.cif
101391	2014-02-13	cif/ Adding structures of 4335462 via cif-deposit CGI script.	4335462.cif