Crystallography Open Database

Information card for entry 7061686

Preview

Coordinates	7061686.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraethilammonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Chemical name	tetraethilammonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Formula	C18 H28 Cl N7 O Se
Calculated formula	C18 H28 Cl N7 O Se
Title of publication	Chalcogen-bonded donor–acceptor complexes of 5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine with halide ions
Authors of publication	Radiush, Ekaterina A.; Pritchina, Elena A.; Chulanova, Elena A.; Dmitriev, Alexey A.; Bagryanskaya, Irina Yu; Slawin, Alexandra M. Z.; Woollins, J. Derek; Gritsan, Nina P.; Zibarev, Andrey V.; Semenov, Nikolay A.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	30
Pages of publication	14490 - 14501
a	7.078 ± 0.0003 Å
b	15.0011 ± 0.0008 Å
c	21.4924 ± 0.0011 Å
α	90°
β	91.892 ± 0.002°
γ	90°
Cell volume	2280.77 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200.01 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	0.0451
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
277034 (current)	2022-08-02	cif/ Adding structures of 7061686, 7061687, 7061688, 7061689, 7061690, 7061691, 7061692, 7061693 via cif-deposit CGI script.	7061686.cif