Crystallography Open Database

Information card for entry 7062492

Preview

Coordinates	7062492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Cl F2 N2 O Pd S
Calculated formula	C20 H11 Cl F2 N2 O Pd S
SMILES	[Pd]12(Oc3c(C=[N]2c2c(c4sc5c([n]14)cccc5)cccc2)cc(F)cc3F)Cl
Title of publication	Novel Pd(ii) pincer complexes bearing salicylaldimine-based benzothiazole derivatives: synthesis, structural characterization, DNA/BSA binding, and biological evaluation
Authors of publication	Wongsuwan, Sutthida; Chatwichien, Jaruwan; Sirisaksoontorn, Weekit; Chainok, Kittipong; Songsasen, Apisit; Chotima, Ratanon
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	22
Pages of publication	10624 - 10637
a	12.4974 ± 0.0003 Å
b	11.1274 ± 0.0003 Å
c	25.9429 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3607.71 ± 0.17 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284937 (current)	2023-07-05	cif/ Updating files of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 Original log message: Adding full bibliography for 7062488--7062493.cif.	7062492.cif
283886	2023-05-19	cif/ Adding structures of 7062488, 7062489, 7062490, 7062491, 7062492, 7062493 via cif-deposit CGI script.	7062492.cif