Crystallography Open Database

Information card for entry 4334283

Preview

Coordinates	4334283.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(1,2,3-benzodithiazolium) chloride bis(hexachloroantimonate)
Formula	C18 H12 Cl13 N3 S6 Sb2
Calculated formula	C18 H12 Cl13 N3 S6 Sb2
SMILES	[Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[Sb](Cl)(Cl)(Cl)(Cl)([Cl-])Cl.[S+]1Sc2c(N=1)cccc2.S1[S+]=Nc2c1cccc2.[S+]1Sc2c(N=1)cccc2.[Cl-]
Title of publication	Experimental and Computational Study on the Structure and Properties of Herz Cations and Radicals: 1,2,3-Benzodithiazolium, 1,2,3-Benzodithiazolyl, and Their Se Congeners
Authors of publication	Alexander Yu. Makarov; Frank Blockhuys; Irina Yu. Bagryanskaya; Yuri V. Gatilov; Makhmut M. Shakirov; Andrey V. Zibarev
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3699 - 3710
a	14.9341 ± 0.0011 Å
b	15.8102 ± 0.001 Å
c	16.0843 ± 0.0011 Å
α	87.751 ± 0.004°
β	85.952 ± 0.004°
γ	87.492 ± 0.004°
Cell volume	3782.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.2
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
179445 (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 4/33/42.	4334283.cif
100100	2014-02-04	cif/ Adding structures of 4334283 via cif-deposit CGI script.	4334283.cif