Crystallography Open Database

Information card for entry 7058822

Preview

Coordinates	7058822.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine
Formula	C6 N6 Se
Calculated formula	C6 N6 Se
Title of publication	Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts
Authors of publication	Semenov, Nikolay A.; Radiush, Ekaterina A.; Chulanova, Elena A.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kadilenko, Evgeny M.; Bagryanskaya, Irina Yu.; Irtegova, Irina G.; Bogomyakov, Artem S.; Shundrin, Leonid A.; Gritsan, Nina P.; Zibarev, Andrey V.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	41
Pages of publication	16331
a	18.847 ± 0.005 Å
b	10.756 ± 0.003 Å
c	7.0728 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1433.8 ± 0.7 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0265
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0489
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224730 (current)	2019-11-08	cif/ Updating files of 7058822, 7058823, 7058824, 7058825 Original log message: Adding full bibliography for 7058822--7058825.cif.	7058822.cif
218243	2019-09-13	cif/ Adding structures of 7058822, 7058823, 7058824, 7058825 via cif-deposit CGI script.	7058822.cif