Crystallography Open Database

Information card for entry 7250781

Preview

Coordinates	7250781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 Cl2 F3 N2 O4 S
Calculated formula	C26 H17 Cl2 F3 N2 O4 S
Title of publication	n → π* and chalcogen bonds in azole-substituted isoindole derivatives: a combined crystallographic and computational study
Authors of publication	Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Gomila, Rosa M.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	37
Pages of publication	6155 - 6162
a	8.4801 ± 0.0005 Å
b	19.1845 ± 0.0011 Å
c	14.4828 ± 0.0008 Å
α	90°
β	93.598 ± 0.002°
γ	90°
Cell volume	2351.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
302566 (current)	2025-10-06	cif/ Updating files of 7250780, 7250781, 7250782, 7250783 Original log message: Adding full bibliography for 7250780--7250783.cif.	7250781.cif
301674	2025-08-07	cif/ Adding structures of 7250780, 7250781, 7250782, 7250783 via cif-deposit CGI script.	7250781.cif