Crystallography Open Database

Information card for entry 7061689

Preview

Coordinates	7061689.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraphenylphosphonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Chemical name	tetraphenylphosphonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
Formula	C30 H20 Cl N6 P Se
Calculated formula	C30 H20 Cl N6 P Se
SMILES	[se]1nc2nc(c(nc2n1)C#N)C#N.[Cl-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	6.9738 ± 0.0002 Å
b	14.0802 ± 0.0006 Å
c	14.7332 ± 0.0007 Å
α	103.557 ± 0.002°
β	94.675 ± 0.002°
γ	93.39 ± 0.001°
Cell volume	1397.12 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7061689.cif