Crystallography Open Database

Information card for entry 4334282

Preview

Coordinates	4334282.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3-benzodiselenazolium tetrachlorogallate
Formula	C6 H4 Cl4 Ga N Se2
Calculated formula	C6 H4 Cl4 Ga N Se2
SMILES	[Se]1[Se+]=Nc2c1cccc2.[Ga](Cl)([Cl-])(Cl)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	7.4699 ± 0.0003 Å
b	10.1981 ± 0.0003 Å
c	17.03 ± 0.0006 Å
α	90°
β	93.895 ± 0.001°
γ	90°
Cell volume	1294.33 ± 0.08 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0496
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	4334282.cif
100099	2014-02-04	cif/ Adding structures of 4334282 via cif-deposit CGI script.	4334282.cif