Crystallography Open Database

Information card for entry 7061687

Preview

Coordinates	7061687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraethilammonium 1-iodo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Chemical name	tetraethilammonium 1-iodo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Formula	C32 H50 I2 N14 O Se2
Calculated formula	C32 H50 I2 N14 O Se2
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	16.8201 ± 0.0008 Å
b	20.0393 ± 0.0011 Å
c	13.7957 ± 0.0008 Å
α	90°
β	112.564 ± 0.002°
γ	90°
Cell volume	4294.1 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
277034 (current)	2022-08-02	cif/ Adding structures of 7061686, 7061687, 7061688, 7061689, 7061690, 7061691, 7061692, 7061693 via cif-deposit CGI script.	7061687.cif