Crystallography Open Database

Information card for entry 7058825

Preview

Coordinates	7058825.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	potassium 5,6-dicyano-1,2,5-selenadiazolo[3,4-b]pyrazinidile, complex with 18-crown-6 and thf
Formula	C22 H32 K N6 O7 Se
Calculated formula	C22 H32 K N6 O7 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	12.3642 ± 0.0007 Å
b	9.2915 ± 0.0005 Å
c	24.442 ± 0.0015 Å
α	90°
β	92.661 ± 0.003°
γ	90°
Cell volume	2804.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1223
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
224730 (current)	2019-11-08	cif/ Updating files of 7058822, 7058823, 7058824, 7058825 Original log message: Adding full bibliography for 7058822--7058825.cif.	7058825.cif
218243	2019-09-13	cif/ Adding structures of 7058822, 7058823, 7058824, 7058825 via cif-deposit CGI script.	7058825.cif