Crystallography Open Database

Information card for entry 7063680

Preview

Coordinates	7063680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N4 O6
Calculated formula	C12 H12 N4 O6
Title of publication	Spectrophotometric and computational insights into the 2-ethylimidazole–3,5-dinitrobenzoic acid complex: BSA interaction and antimicrobial activity
Authors of publication	Naaz, Farha; Khan, Ishaat M.; Shakya, Sonam; Islam, Maidul; Alam, Nisat; Alarifi, Abdullah; Li, Xiang
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	13
Pages of publication	5402 - 5419
a	7.6216 ± 0.0003 Å
b	8.5476 ± 0.0003 Å
c	10.8555 ± 0.0003 Å
α	90°
β	100.2 ± 0.003°
γ	90°
Cell volume	696.02 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.0862
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
299023 (current)	2025-04-05	cif/ Updating files of 7063680 Original log message: Adding full bibliography for 7063680.cif.	7063680.cif
297858	2025-02-26	cif/ Adding structures of 7063680 via cif-deposit CGI script.	7063680.cif