Crystallography Open Database

Information card for entry 7061218

Preview

Coordinates	7061218.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,1,3-Benzothiaselenazolium chloride
Formula	C6 H4 Cl N S Se
Calculated formula	C6 H4 Cl N S Se
SMILES	[Se]1c2c(N=[S+]1)cccc2.[Cl-]
Title of publication	New 3,1,2,4-benzothiaselenadiazines, related π-heterocycles including Herz cations, radicals and molecular complexes, and Bunte salts
Authors of publication	Makarov, Alexander Yu.; Volkova, Yulia M.; Zikirin, Samat B.; Irtegova, Irina G.; Bagryanskaya, Irina Yu.; Gatilov, Yuri V.; Nefedov, Andrey A.; Zibarev, Andrey V.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	8
Pages of publication	3687 - 3696
a	7.8867 ± 0.0004 Å
b	5.5755 ± 0.0002 Å
c	17.6217 ± 0.0008 Å
α	90°
β	97.319 ± 0.002°
γ	90°
Cell volume	768.55 ± 0.06 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	0.0521
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
273383 (current)	2022-03-05	cif/ Updating files of 7061215, 7061216, 7061217, 7061218 Original log message: Adding full bibliography for 7061215--7061218.cif.	7061218.cif
272177	2022-01-21	cif/ Adding structures of 7061215, 7061216, 7061217, 7061218 via cif-deposit CGI script.	7061218.cif