Crystallography Open Database

Information card for entry 2023415

2023414 << 2023415 >> 2023416

Preview

Coordinates	2023415.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Fluorobenzo[<i>c</i>][1,2,5]selenadiazol-1-ium chloride
Formula	C6 H4 Cl F N2 Se
Calculated formula	C6 H4 Cl F N2 Se
SMILES	[se]1nc2c([nH+]1)cccc2F.[Cl-]
Title of publication	Synthesis, crystal structure, Hirshfeld surface and crystal void analysis of 4-fluoro-benzo[<i>c</i>][1,2,5]selena-diazol-1-ium chloride.
Authors of publication	Gurbanov, Atash V.; Hökelek, Tuncer; Mammadova, Gunay Z.; Hasanov, Khudayar I.; Javadzade, Tahir A.; Belay, Alebel N.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 3
Pages of publication	252 - 256
a	6.889 ± 0.004 Å
b	7.25 ± 0.005 Å
c	15.183 ± 0.01 Å
α	90°
β	90.9 ± 0.03°
γ	90°
Cell volume	758.2 ± 0.8 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0325
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0551
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
299184 (current)	2025-04-05	cif/ Updating files of 2023415 Original log message: Adding full bibliography for 2023415.cif.	2023415.cif
297822	2025-02-21	cif/ Adding structures of 2023415 via cif-deposit CGI script.	2023415.cif