Crystallography Open Database

Information card for entry 7061690

Preview

Coordinates	7061690.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trimethylbenzilammonium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Chemical name	trimethylbenzilammonium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Formula	C16 H16 Br N7 Se
Calculated formula	C16 H16 Br N7 Se
SMILES	[se]1nc2nc(c(nc2n1)C#N)C#N.[Br-].[N+](Cc1ccccc1)(C)(C)C
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	9.8387 ± 0.0014 Å
b	6.5947 ± 0.0007 Å
c	14.4796 ± 0.0019 Å
α	90°
β	92.018 ± 0.005°
γ	90°
Cell volume	938.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	7061690.cif