Crystallography Open Database

Information card for entry 4335856

Preview

Coordinates	4335856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N4 O4 S
Calculated formula	C12 H12 N4 O4 S
SMILES	S1(=O)([O-])Nc2c3c([nH+]ccc3)c3ncccc3c2N=1.O.O
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	17.43 ± 0.003 Å
b	7.408 ± 0.0012 Å
c	19.348 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2498.2 ± 0.7 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	4335856.cif
101809	2014-02-18	cif/ Adding structures of 4335856 via cif-deposit CGI script.	4335856.cif