Crystallography Open Database

Information card for entry 2023345

2023344 << 2023345 >> 2023346

Preview

Coordinates	2023345.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Nitrobenzo[<i>c</i>][1,2,5]selenadiazole
Formula	C6 H3 N3 O2 Se
Calculated formula	C6 H3 N3 O2 Se
Title of publication	Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole
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	2
a	7.0105 ± 0.0004 Å
b	13.2765 ± 0.0008 Å
c	8.1311 ± 0.0005 Å
α	90°
β	114.808 ± 0.003°
γ	90°
Cell volume	686.96 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0507
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
297207 (current)	2025-01-08	cif/ Adding structures of 2023345 via cif-deposit CGI script.	2023345.cif