Crystallography Open Database

Information card for entry 4335855

Preview

Coordinates	4335855.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H12 K N9 O4 S3
Calculated formula	C25 H12 K N9 O4 S3
SMILES	[K+].S1(=O)(=O)N=C2c3c(nccc3)c3ncccc3C2=N1.S1(=O)(=O)N=C2c3c(nccc3)c3ncccc3C2=N1.[S-]C#N
Title of publication	Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical-Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
Authors of publication	Yoshiaki Shuku; Rie Suizu; Alex Domingo; Carmen J. Calzado; Vincent Robert; Kunio Awaga
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9921 - 9930
a	14.939 ± 0.003 Å
b	9.3512 ± 0.0019 Å
c	19.626 ± 0.004 Å
α	90°
β	109.934 ± 0.003°
γ	90°
Cell volume	2577.4 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335855.cif
101808	2014-02-18	cif/ Adding structures of 4335855 via cif-deposit CGI script.	4335855.cif