Crystallography Open Database

Information card for entry 4334286

Preview

Coordinates	4334286.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,1,3-benzothiaselenazolium tetrafluoroborate
Formula	C6 H4 B F4 N S Se
Calculated formula	C6 H4 B F4 N S Se
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	14.769 ± 0.004 Å
b	5.6552 ± 0.0015 Å
c	21.781 ± 0.005 Å
α	90°
β	91.68 ± 0.02°
γ	90°
Cell volume	1818.4 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1299
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4334286.cif
100103	2014-02-04	cif/ Adding structures of 4334286 via cif-deposit CGI script.	4334286.cif