Crystallography Open Database

Information card for entry 7061215

Preview

Coordinates	7061215.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Methoxy-3,1,2,4-benzothiaselenadiazine
Formula	C7 H6 N2 O S Se
Calculated formula	C7 H6 N2 O S Se
SMILES	[Se]1c2c(N=S=N1)cc(OC)cc2
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	6.6599 ± 0.0004 Å
b	7.4329 ± 0.0004 Å
c	8.7949 ± 0.0005 Å
α	87.367 ± 0.003°
β	75.419 ± 0.003°
γ	87.06 ± 0.003°
Cell volume	420.55 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0325
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	7061215.cif
272177	2022-01-21	cif/ Adding structures of 7061215, 7061216, 7061217, 7061218 via cif-deposit CGI script.	7061215.cif